(4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H27N5O10SCAS 98367-45-4613.60 g/mol

Open in Covalent MOL file
OHONOON+OO−SNNHOON+OO−
AlcoholAlkeneAmideEsterImineLactamNitroSulfide

Properties

Molecular formula
C27H27N5O10S
Molar mass
613.60 g/mol
Exact mass
613.1479 Da
logP
3.26Crippen estimate
Polar surface area
207.3 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
13
Stereocentres
R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
98367-45-4
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCN=CN=C(O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12
InChIKey
SELONUMJDJVVJG-FQQGMQMYSA-N
InChI
InChI=1S/C27H27N5O10S/c1-16(33)23-21-12-22(24(30(21)25(23)34)26(35)41-13-17-2-6-19(7-3-17)31(37)38)43-11-10-28-15-29-27(36)42-14-18-4-8-20(9-5-18)32(39)40/h2-9,15-16,21,23,33H,10-14H2,1H3,(H,28,29,36)/t16-,21-,23-/m1/s1

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Names and synonyms

2 names
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-, (4-nitrophenyl)methyl ester, (5R,6S)-
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-, (4-nitrophenyl)methyl ester, [5R-[5α,6α(R*)]]-

Work with (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[2-[[[[[(4-nitrophenyl)methoxy]carbonyl]amino]methylene]amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

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Similar compounds

(4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate74288-40-747 % similar (4-Nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate90776-59-345 % similar Protected meropenem96036-02-144 % similar Thienamycin59995-64-139 % similar Imipenem64221-86-938 % similar Imipenem monohydrate74431-23-537 % similar (S)-4-Nitrophenyl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate1738-87-034 % similar N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester2578-84-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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