(7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C62H75ClN8O20S — CID 138654176

IUPAC(7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Oc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)CCC(=O)NCCCCCN(OC(C)=O)C(=O)CCCC(=O)NC[C@@H](C(=O)NC[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CSC23)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C62H75ClN8O20S/c1-37(72)87-48-22-14-20-43(55(48)89-39(3)74)57(81)65-29-11-13-31-69(32-17-30-66-58(82)44-21-15-23-49(88-38(2)73)56(44)90-40(4)75)52(79)27-26-51(78)64-28-10-7-12-33-70(91-41(5)76)53(80)25-16-24-50(77)67-34-45(42-18-8-6-9-19-42)59(83)68-35-46-60(84)71-54(62(85)86)47(63)36-92-61(46)71/h6,8-9,14-15,18-23,45-46,61H,7,10-13,16-17,24-36H2,1-5H3,(H,64,78)(H,65,81)(H,66,82)(H,67,77)(H,68,83)(H,85,86)/t45-,46-,61?/m1/s1
InChIKeyBVDOKVAOJRQGLA-JJQAWQEISA-N
MW1319.84 g/mol
LogP4.17
Rot. Bonds35

About (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 138654176) has the molecular formula C62H75ClN8O20S and a molecular weight of 1319.84 g/mol. Its IUPAC name is (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID138654176
Molecular FormulaC62H75ClN8O20S
Molecular Weight1319.84 g/mol
Exact Mass1318.45
IUPAC Name(7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Oc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)CCC(=O)NCCCCCN(OC(C)=O)C(=O)CCCC(=O)NC[C@@H](C(=O)NC[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CSC23)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C62H75ClN8O20S/c1-37(72)87-48-22-14-20-43(55(48)89-39(3)74)57(81)65-29-11-13-31-69(32-17-30-66-58(82)44-21-15-23-49(88-38(2)73)56(44)90-40(4)75)52(79)27-26-51(78)64-28-10-7-12-33-70(91-41(5)76)53(80)25-16-24-50(77)67-34-45(42-18-8-6-9-19-42)59(83)68-35-46-60(84)71-54(62(85)86)47(63)36-92-61(46)71/h6,8-9,14-15,18-23,45-46,61H,7,10-13,16-17,24-36H2,1-5H3,(H,64,78)(H,65,81)(H,66,82)(H,67,77)(H,68,83)(H,85,86)/t45-,46-,61?/m1/s1
InChIKeyBVDOKVAOJRQGLA-JJQAWQEISA-N
XLogP4.17
TPSA375.23 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.84
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-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)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 153209421
[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
CID 118893111
(7S)-7-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S,6R)-6-[[(2R,5S)-8-[acetyl(hydroxy)amino]-5-[[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[(2,3-dimethylbenzoyl)amino]butyl]amino]-4-oxobutanoyl]amino]-4-oxo-2-phenyloctanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S)-2-amino-5-(hydroxyamino)pentanoic acid
CID 161014670
(2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 166789533
[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
CID 122661712
(6R,7R)-3-chloro-7-[[(2R)-2-[[2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10747469
(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
5-[5-[[4-[4-[(2,3-dihydroxybenzoyl)amino]butyl-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-5-oxopentanoic acid
CID 118893625
(6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(ethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151560668
N'-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N'-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[5-[hydroxy(iodo)amino]pentyl]butanediamide
CID 145020457
2-[[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)-methylamino]propyl]amino]methyl]benzoic acid
CID 11146758
(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

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 138654176) is (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)CCC(=O)NCCCCCN(OC(C)=O)C(=O)CCCC(=O)NC[C@@H](C(=O)NC[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CSC23)c2ccccc2)c1OC(C)=O.
What is the InChIKey of (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BVDOKVAOJRQGLA-JJQAWQEISA-N. The full InChI is InChI=1S/C62H75ClN8O20S/c1-37(72)87-48-22-14-20-43(55(48)89-39(3)74)57(81)65-29-11-13-31-69(32-17-30-66-58(82)44-21-15-23-49(88-38(2)73)56(44)90-40(4)75)52(79)27-26-51(78)64-28-10-7-12-33-70(91-41(5)76)53(80)25-16-24-50(77)67-34-45(42-18-8-6-9-19-42)59(83)68-35-46-60(84)71-54(62(85)86)47(63)36-92-61(46)71/h6,8-9,14-15,18-23,45-46,61H,7,10-13,16-17,24-36H2,1-5H3,(H,64,78)(H,65,81)(H,66,82)(H,67,77)(H,68,83)(H,85,86)/t45-,46-,61?/m1/s1.
What are the key properties of (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1319.84 g/mol, XLogP of 4.17, 35 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[[[(2S)-3-[[5-[acetyloxy-[5-[[4-[4-[(2,3-diacetyloxybenzoyl)amino]butyl-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]-4-oxobutanoyl]amino]pentyl]amino]-5-oxopentanoyl]amino]-2-phenylpropanoyl]amino]methyl]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 138654176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).