CAS No.1009119-64-5,dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1009119-64-5
Name:	dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate
Article Data:	2

Formula:	C₄₀H₅₀N₈O₆
Molecular Weight:	738.887
Synonyms:	BMS-790052;
EINECS:	1592732-453-0
Density:	1.25 g/cm³
Boiling Point:	1071.239 °C at 760 mmHg
Flash Point:	601.664 °C
Safety:	24/25
PSA:	174.64000
LogP:	6.87960

Synthetic route

: C56H62N8O10

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
With palladium on activated charcoal In methanol at 35 - 40℃; Inert atmosphere;	95%

: C54H58N8O8

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
With sodium methylate In methanol at 0 - 25℃;	94%

: C50H66N8O10

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; water at 0 - 35℃;	92%

: (R)-2-[tert-butoxycarbonyl(methoxyformyl)amino]-3-methylbutanoic acid

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: potassium carbonate / tetrahydrofuran / 30 - 35 °C 1.2: 0.5 h / 0 - 5 °C 1.3: 20 - 25 °C 2.1: ammonium formate / diethylene glycol dimethyl ether / 100 - 105 °C 3.1: hydrogenchloride / ethanol; water / 0 - 35 °C View Scheme

: C50H66N4O16

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ammonium formate / diethylene glycol dimethyl ether / 100 - 105 °C 2: hydrogenchloride / ethanol; water / 0 - 35 °C View Scheme

: (R)-2-[benzoyl(methoxyformyl)amino]-3-methylbutanoic acid

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / acetonitrile / 30 - 35 °C 1.2: 0.5 h / 0 - 5 °C 1.3: 20 - 25 °C 2.1: ammonium acetate / diethylene glycol dimethyl ether / 100 - 105 °C 3.1: sodium methylate / methanol / 0 - 25 °C View Scheme

: C54H58N4O14

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ammonium acetate / diethylene glycol dimethyl ether / 100 - 105 °C 2: sodium methylate / methanol / 0 - 25 °C View Scheme

: (R)-2-(benzyloxycarbonyl(methoxyformyl)amino)-3-methylbutanoic acid

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: caesium carbonate / acetonitrile / 30 - 35 °C 1.2: 0.5 h / 0 - 5 °C 1.3: 20 - 25 °C 2.1: ammonium formate / diethylene glycol dimethyl ether / 100 - 105 °C 3.1: palladium on activated charcoal / methanol / 35 - 40 °C / Inert atmosphere View Scheme

: C56H62N4O16

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ammonium formate / diethylene glycol dimethyl ether / 100 - 105 °C 2: palladium on activated charcoal / methanol / 35 - 40 °C / Inert atmosphere View Scheme

: 147-85-3
L-proline

: 1009119-64-5
Methyl [(2S)-1-{(2S)-2-[4-(4’-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / acetonitrile / 30 - 35 °C 1.2: 0.5 h / 0 - 5 °C 1.3: 20 - 25 °C 2.1: ammonium acetate / diethylene glycol dimethyl ether / 100 - 105 °C 3.1: sodium methylate / methanol / 0 - 25 °C View Scheme
Multi-step reaction with 3 steps 1.1: potassium carbonate / tetrahydrofuran / 30 - 35 °C 1.2: 0.5 h / 0 - 5 °C 1.3: 20 - 25 °C 2.1: ammonium formate / diethylene glycol dimethyl ether / 100 - 105 °C 3.1: hydrogenchloride / ethanol; water / 0 - 35 °C View Scheme

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Specification

The Dimethyl (2S, 2'S)-1, 1'-((2S, 2'S)-2, 2'-(4, 4'-(biphenyl-4, 4'-diyl)bis(1H-imidazole-4, 2-diyl))bis(pyrrolidine-2, 1-diyl))bis(3-methyl-1-oxobutane-2, 1-diyl)dicarbamate, with the CAS registry number 1009119-64-5, is also known as BMS-790052. This chemical's molecular formula is C₄₀H₅₀N₈O₆ and molecular weight is 738.875. What's more, its systematic name is Methyl N-[(1S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate.

Physical properties about Dimethyl (2S, 2'S)-1, 1'-((2S, 2'S)-2, 2'-(4, 4'-(biphenyl-4, 4'-diyl)bis(1H-imidazole-4, 2-diyl))bis(pyrrolidine-2, 1-diyl))bis(3-methyl-1-oxobutane-2, 1-diyl)dicarbamate are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.925; (4)ACD/LogD (pH 7.4): 3.024; (5)ACD/BCF (pH 5.5): 9.202; (6)ACD/BCF (pH 7.4): 115.45; (7)ACD/KOC (pH 5.5): 81.753; (8)ACD/KOC (pH 7.4): 1025.687; (9)#H bond acceptors: 14; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 174.64 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 200.8 cm³; (15)Molar Volume: 591.108 cm³; (16)Polarizability: 79.603×10^-24 cm³; (17)Surface Tension: 55.402 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 601.664 °C; (20)Enthalpy of Vaporization: 157.395 kJ/mol; (21)Boiling Point: 1071.239 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1c2[nH]cc(n2)c3ccc(cc3)c4ccc(cc4)c5c[nH]c(n5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
(2) InChI: InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
(3) InChIKey: FKRSSPOQAMALKA-CUPIEXAXBX