CAS No.402958-98-9,Des[N-[(1S)-1-[2-(cyclopropylaMino)-2-oxoacetyl]butyl]carboxaMido] 1-Carboxy Telaprevir Suppliers

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Basic Information

Molecular Structure:
CAS No.:	402958-98-9
Name:	Des[N-[(1S)-1-[2-(cyclopropylaMino)-2-oxoacetyl]butyl]carboxaMido] 1-Carboxy Telaprevir
Article Data:	3

Formula:	C₂₇H₃₉N₅O₅
Molecular Weight:	513.637
Synonyms:	(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid; Des[N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]carboxamido] 1-Carboxy Telaprevir; GUAIOL; Champacol; guai-1(5)-en-11-ol; (1S)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid; cyclopentenoncyanhydrin glycoside gynocardin; Gualol; GUAIOL(RG); Champaca camphor; Champaeol; Guaiac alcohol; 查看更多英文别名收起
Density:	1.2±0.1 g/cm³
Boiling Point:	817.7±65.0 °C at 760 mmHg
Flash Point:	448.3±34.3 °C
PSA:	148.57000
LogP:	3.75090

Synthetic route

: 402958-97-8
(1S,3aR,6aS)-ethyl 2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylate

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
With sodium hydroxide	100%
With water; sodium hydroxide In tetrahydrofuran at 20℃; for 18h; Reagent/catalyst; Temperature; Time;	2.82 g

: 98-97-5
2-pyrazylcarboxylic acid

piperazine-derivatized ArgoGelTM Wang resin: piperazine-derivatized ArgoGelTM Wang resin

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: HOBt; EDCl 2: 100 percent / aq. NaOH / methanol 3: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 4: 100 percent / aq. NaOH View Scheme

: 63038-27-7
L-tert-leucine methyl ester hydrochloride

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 30 percent / HOBt; EDCl / tetrahydrofuran 2: HCl / dioxane; tetrahydrofuran 3: HOBt; EDCl 4: 100 percent / aq. NaOH / methanol 5: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 6: 100 percent / aq. NaOH View Scheme

: 109183-71-3
N-(tert-butoxycarbonyl)-L-cyclohexylglycine

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 30 percent / HOBt; EDCl / tetrahydrofuran 2: HCl / dioxane; tetrahydrofuran 3: HOBt; EDCl 4: 100 percent / aq. NaOH / methanol 5: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 6: 100 percent / aq. NaOH View Scheme

: 402958-93-4
(S)-2-((S)-2-tert-Butoxycarbonylamino-2-cyclohexyl-acetylamino)-3,3-dimethyl-butyric acid methyl ester

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: HCl / dioxane; tetrahydrofuran 2: HOBt; EDCl 3: 100 percent / aq. NaOH / methanol 4: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 5: 100 percent / aq. NaOH View Scheme

: 402958-96-7
(S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoic acid

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 2: 100 percent / aq. NaOH View Scheme
Multi-step reaction with 2 steps 1: copper dichloride; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 22 h / 0 - 20 °C 2: sodium hydroxide; water / tetrahydrofuran / 18 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: benzotriazol-1-ol; diisopropyl-carbodiimide; copper dichloride / N,N-dimethyl-formamide / 5 h / 0 - 20 °C 2: sodium hydroxide; water / tetrahydrofuran / 18 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: diisopropyl-carbodiimide; 4-methyl-morpholine; copper dichloride / N,N-dimethyl-formamide / 5 h / 20 °C 2: sodium hydroxide; water / tetrahydrofuran / 18 h / 20 °C View Scheme

: 402958-95-6
(S)-methyl 2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoate

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 100 percent / aq. NaOH / methanol 2: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 3: 100 percent / aq. NaOH View Scheme

: H2N-Chg-(t-Bu)Gly-OMe hydrochloride

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: HOBt; EDCl 2: 100 percent / aq. NaOH / methanol 3: 100 percent / HOAt; DCC / CH2Cl2; tetrahydrofuran 4: 100 percent / aq. NaOH View Scheme

: 926276-19-9
(1S,3aR,6aS)-tert-butyl 2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylate

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
With hydrogenchloride; water In formic acid at 0℃; for 3.3h; Product distribution / selectivity;
With hydrogenchloride; water In dichloromethane at 0 - 10℃; for 3h; Product distribution / selectivity;

: 402958-25-2
(1S,3aR,6aS)-ethyl octahydrocyclopenta[c]pyrrole-1-carboxylate

: 402958-98-9
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: copper dichloride; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 22 h / 0 - 20 °C 2: sodium hydroxide; water / tetrahydrofuran / 18 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: benzotriazol-1-ol; diisopropyl-carbodiimide; copper dichloride / N,N-dimethyl-formamide / 5 h / 0 - 20 °C 2: sodium hydroxide; water / tetrahydrofuran / 18 h / 20 °C View Scheme

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Specification

The (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyloctahydrocyclopenta[c]pyrrole-1-carboxylic acid, with the CAS registry number 402958-98-9, is also known as Cyclopenta[c]pyrrole-1-carboxylic acid, (2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyloctahydro-, (1S,3aR,6aS)-. It belongs to the product categories of Aromatics; Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₂₇H₃₉N₅O₅ and molecular weight is 513.63. What's more, its systematic name is (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid.

Physical properties of (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyloctahydrocyclopenta[c]pyrrole-1-carboxylic acid are: (1)ACD/LogP: 3.58±0.74; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 0.00; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 14.76; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 141.59 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 135.5±0.3 cm³; (15)Molar Volume: 414.6±3.0 cm³; (16)Polarizability: 53.7±0.5×10^-24cm³; (17)Surface Tension: 55.7±3.0 dyne/cm; (18)Density: 1.2±0.1 g/cm³; (19)Flash Point: 448.3±34.3 °C; (20)Enthalpy of Vaporization: 124.6±3.0 kJ/mol; (21)Boiling Point: 817.7±65.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±3.1 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)c4cnccn4
(2)Std. InChI: InChI=1S/C27H39N5O5/c1-27(2,3)22(25(35)32-15-17-10-7-11-18(17)21(32)26(36)37)31-24(34)20(16-8-5-4-6-9-16)30-23(33)19-14-28-12-13-29-19/h12-14,16-18,20-22H,4-11,15H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t17-,18-,20-,21-,22+/m0/s1
(3)Std. InChIKey: GUDVCEUDUGFATD-OOOLTRJPSA-N