(6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H27N3O6S2 — CID 69466920

About (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69466920) has the molecular formula C31H27N3O6S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69466920
• Molecular Formula: C31H27N3O6S2
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.13
• IUPAC Name: (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4ccc(O)cc4)C3=O)CS[C@H]12
• InChI: InChI=1S/C31H27N3O6S2/c35-23-8-5-18(6-9-23)15-33-12-11-21(28(33)37)13-22-16-42-30-26(29(38)34(30)27(22)31(39)40)32-25(36)17-41-24-10-7-19-3-1-2-4-20(19)14-24/h1-10,13-14,26,30,35H,11-12,15-17H2,(H,32,36)(H,39,40)/t26-,30-/m1/s1
• InChIKey: XPSRNLCSLKGVNY-PDDLMNHVSA-N
• XLogP: 3.73
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69466920) is (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=C3CCN(Cc4ccc(O)cc4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XPSRNLCSLKGVNY-PDDLMNHVSA-N. The full InChI is InChI=1S/C31H27N3O6S2/c35-23-8-5-18(6-9-23)15-33-12-11-21(28(33)37)13-22-16-42-30-26(29(38)34(30)27(22)31(39)40)32-25(36)17-41-24-10-7-19-3-1-2-4-20(19)14-24/h1-10,13-14,26,30,35H,11-12,15-17H2,(H,32,36)(H,39,40)/t26-,30-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 601.71 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69466920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).