CAS No.491878-07-0,(4R,5S,6S)-3-[[(3S,5S)-5-[[(Aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	491878-07-0
Name:	(4R,5S,6S)-3-[[(3S,5S)-5-[[(Aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester
Article Data:	9

Formula:	C₃₀H₃₄N₆O₁₂S₂
Molecular Weight:	734.765
Synonyms:	(4R,5S,6S)-3-[[(3S,5S)-5-[[(Aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester;1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, (4R,5S,6S)-;
EINECS:	1533716-785-6
Density:	1.597 g/cm³
Melting Point:	160-180 °C (decomp)
Boiling Point:	950.289 °C at 760 mmHg
Flash Point:	528.516 °C
PSA:	293.89000
LogP:	5.01550

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Specification

The Doripenem condensation compound, with the CAS registry number 491878-07-0, is also known as 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, (4R,5S,6S)-. This chemical's molecular formula is C₃₀H₃₄N₆O₁₂S₂ and molecular weight is 734.75. What's more, its systematic name is 4-Nitrobenzyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-({(3S,5S)-1-{[(4-nitrobenzyl)oxy]carbonyl}-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxy late.

Physical properties of Doripenem condensation compound are: (1)ACD/LogP: -0.063; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.06; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 22.00; (8)ACD/KOC (pH 7.4): 22.00; (9)#H bond acceptors: 18; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 293.89 Å²; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 177.319 cm³; (15)Molar Volume: 460.049 cm³; (16)Polarizability: 70.295×10^-24cm³; (17)Surface Tension: 87.81 dyne/cm; (18)Density: 1.597 g/cm³; (19)Flash Point: 528.516 °C; (20)Enthalpy of Vaporization: 144.906 kJ/mol; (21)Boiling Point: 950.289 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)COC(=O)N5C[C@@H](S\C4=C(/C(=O)OCc2ccc([N+]([O-])=O)cc2)N3C(=O)[C@H]([C@H](O)C)[C@H]3[C@H]4C)C[C@H]5CNS(=O)(=O)N
(2)Std. InChI: InChI=1S/C30H34N6O12S2/c1-16-25-24(17(2)37)28(38)34(25)26(29(39)47-14-18-3-7-20(8-4-18)35(41)42)27(16)49-23-11-22(12-32-50(31,45)46)33(13-23)30(40)48-15-19-5-9-21(10-6-19)36(43)44/h3-10,16-17,22-25,32,37H,11-15H2,1-2H3,(H2,31,45,46)/t16-,17-,22+,23+,24-,25-/m1/s1
(3)Std. InChIKey: NFGMWAKGHQALBE-KVGGNSOTSA-N