Benapenem
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylphenyl)methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Identity
Benapenem
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylphenyl)methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID: 58326208
2D Structure
Properties
C22H28N4O7S2
Molecular Formula
524.60
Molecular Weight
g/mol
524.1399
Exact Mass
Da
-2.5
XLogP
Drug-like (Lipinski: < 5)
213
TPSA
May have limited oral absorption
5
H-Bond Donors
10
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NCC4=CC=C(C=C4)S(=O)(=O)N)C(=O)O)C(C)OIsomeric SMILES
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NCC4=CC=C(C=C4)S(=O)(=O)N)C(=O)O)[C@@H](C)OSynonyms(18)
BenapenemRE7F9LDG3H1312953-83-5(4R,5S,6S)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-3-((3S,5S)-5-((4-sulfamoylphenyl)methylcarbamoyl)pyrrolidin-3-yl)sulfanyl-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoylphenyl)methylcarbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acidRefChem:116948(4R,5S,6S)-3-(((3S,5S)-5-((((4-(Aminosulfonyl)phenyl)methyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid(4R,5S,6S)-3-[[(3S,5S)-5-[[[[4-(Aminosulfonyl)phenyl]methyl]amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-((((4-(aminosulfonyl)phenyl)methyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, (4R,5S,6S)-1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[[[4-(aminosulfonyl)phenyl]methyl]amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)-UNII-RE7F9LDG3Horb2815713SCHEMBL2016466CHEMBL5095168GTPL12793
Data from PubChem (NCBI)
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