(6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H31N3O9S2 — CID 22796186

IUPAC(6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(CCCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]23)C(=O)O)cc1
InChIInChI=1S/C24H31N3O9S2/c1-24(2,3)14-7-9-15(10-8-14)38(35,36)26-16(22(31)32)5-4-6-17(29)25-18-20(30)27-19(23(33)34)13(11-28)12-37-21(18)27/h7-10,16,18,21,26,28H,4-6,11-12H2,1-3H3,(H,25,29)(H,31,32)(H,33,34)/t16?,18-,21+/m1/s1
InChIKeyAXFCFQFBXXCZNR-OHIWNTBFSA-N
MW569.66 g/mol
LogP0.62
Rot. Bonds11

About (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22796186) has the molecular formula C24H31N3O9S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22796186
Molecular FormulaC24H31N3O9S2
Molecular Weight569.66 g/mol
Exact Mass569.15
IUPAC Name(6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(CCCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]23)C(=O)O)cc1
InChIInChI=1S/C24H31N3O9S2/c1-24(2,3)14-7-9-15(10-8-14)38(35,36)26-16(22(31)32)5-4-6-17(29)25-18-20(30)27-19(23(33)34)13(11-28)12-37-21(18)27/h7-10,16,18,21,26,28H,4-6,11-12H2,1-3H3,(H,25,29)(H,31,32)(H,33,34)/t16?,18-,21+/m1/s1
InChIKeyAXFCFQFBXXCZNR-OHIWNTBFSA-N
XLogP0.62
TPSA190.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-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

(6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70536096
(6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814230
(6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)
CID 158382168
7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 85140449
(6S,7S)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827016
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
CID 140522092
(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70493746
(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-carboxyphenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18606649
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22796186) is (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)NC(CCCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CO)CS[C@@H]23)C(=O)O)cc1.
What is the InChIKey of (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AXFCFQFBXXCZNR-OHIWNTBFSA-N. The full InChI is InChI=1S/C24H31N3O9S2/c1-24(2,3)14-7-9-15(10-8-14)38(35,36)26-16(22(31)32)5-4-6-17(29)25-18-20(30)27-19(23(33)34)13(11-28)12-37-21(18)27/h7-10,16,18,21,26,28H,4-6,11-12H2,1-3H3,(H,25,29)(H,31,32)(H,33,34)/t16?,18-,21+/m1/s1.
What are the key properties of (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 0.62, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[5-[(4-tert-butylphenyl)sulfonylamino]-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22796186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).