(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H22ClN3O8 — CID 135520729

IUPAC(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C1=C(O)C=CC(=O)/C1=N\[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIInChI=1S/C25H22ClN3O8/c1-2-37-25(36)17-15(30)10-11-16(31)20(17)27-18(12-6-4-3-5-7-12)22(32)28-19-14-9-8-13(26)21(24(34)35)29(14)23(19)33/h3-7,10-11,14,18-19,30H,2,8-9H2,1H3,(H,28,32)(H,34,35)/b27-20+/t14-,18-,19+/m1/s1
InChIKeyLMDXQCLLEIXHOC-SGCLULTBSA-N
MW527.92 g/mol
LogP1.71
Rot. Bonds7

About (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135520729) has the molecular formula C25H22ClN3O8 and a molecular weight of 527.92 g/mol. Its IUPAC name is (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID135520729
Molecular FormulaC25H22ClN3O8
Molecular Weight527.92 g/mol
Exact Mass527.11
IUPAC Name(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C1=C(O)C=CC(=O)/C1=N\[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
InChIInChI=1S/C25H22ClN3O8/c1-2-37-25(36)17-15(30)10-11-16(31)20(17)27-18(12-6-4-3-5-7-12)22(32)28-19-14-9-8-13(26)21(24(34)35)29(14)23(19)33/h3-7,10-11,14,18-19,30H,2,8-9H2,1H3,(H,28,32)(H,34,35)/b27-20+/t14-,18-,19+/m1/s1
InChIKeyLMDXQCLLEIXHOC-SGCLULTBSA-N
XLogP1.71
TPSA162.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethanol;hydrochloride
CID 70137807
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 70139074
(6R,7R)-7-[[(2R)-2-[[3-hydroxy-2-(2-hydroxyethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135520712
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820528
2-[[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]acetic acid
CID 170454438
[2-[(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3-carboxypropyl]-trimethylazanium
CID 170456132
(6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10076231
(6R,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90675373
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10026543
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
CID 173098174

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135520729) is (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C1=C(O)C=CC(=O)/C1=N\[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.
What is the InChIKey of (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LMDXQCLLEIXHOC-SGCLULTBSA-N. The full InChI is InChI=1S/C25H22ClN3O8/c1-2-37-25(36)17-15(30)10-11-16(31)20(17)27-18(12-6-4-3-5-7-12)22(32)28-19-14-9-8-13(26)21(24(34)35)29(14)23(19)33/h3-7,10-11,14,18-19,30H,2,8-9H2,1H3,(H,28,32)(H,34,35)/b27-20+/t14-,18-,19+/m1/s1.
What are the key properties of (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.92 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-chloro-7-[[(2R)-2-[(2-ethoxycarbonyl-3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)amino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).