(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N6O4S2 — CID 54135126

IUPAC(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)c1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4N)[C@@H]3SC2)n[nH]1
InChIInChI=1S/C21H24N6O4S2/c1-10(2)17-24-21(26-25-17)33-9-12-8-32-19-15(18(29)27(19)16(12)20(30)31)23-14(28)7-11-5-3-4-6-13(11)22/h3-6,10,15,19H,7-9,22H2,1-2H3,(H,23,28)(H,30,31)(H,24,25,26)/t15?,19-/m0/s1
InChIKeyNXDKPYBKWPJXSC-FUBQLUNQSA-N
MW488.60 g/mol
LogP1.58
Rot. Bonds8

About (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54135126) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54135126
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC Name(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)c1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4N)[C@@H]3SC2)n[nH]1
InChIInChI=1S/C21H24N6O4S2/c1-10(2)17-24-21(26-25-17)33-9-12-8-32-19-15(18(29)27(19)16(12)20(30)31)23-14(28)7-11-5-3-4-6-13(11)22/h3-6,10,15,19H,7-9,22H2,1-2H3,(H,23,28)(H,30,31)(H,24,25,26)/t15?,19-/m0/s1
InChIKeyNXDKPYBKWPJXSC-FUBQLUNQSA-N
XLogP1.58
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54219532
(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042166
(6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584481
(6S)-3-[[5-(carboxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-propan-2-ylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794052
(6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88789588
(6R)-3-[[5-(carboxymethylsulfanyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70600169
(6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54179708
(6S)-3-[[5-(1-amino-3-methylbutyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54331725
(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540023
(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603291
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548445
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54030217

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54135126) is (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)c1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4N)[C@@H]3SC2)n[nH]1.
What is the InChIKey of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NXDKPYBKWPJXSC-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-10(2)17-24-21(26-25-17)33-9-12-8-32-19-15(18(29)27(19)16(12)20(30)31)23-14(28)7-11-5-3-4-6-13(11)22/h3-6,10,15,19H,7-9,22H2,1-2H3,(H,23,28)(H,30,31)(H,24,25,26)/t15?,19-/m0/s1.
What are the key properties of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 488.60 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54135126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).