(6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H21BrN2O4S2 — CID 54023209

About (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54023209) has the molecular formula C27H21BrN2O4S2 and a molecular weight of 581.51 g/mol. Its IUPAC name is (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54023209
• Molecular Formula: C27H21BrN2O4S2
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.01
• IUPAC Name: (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccccc4)cc3Br)CS[C@@H]12
• InChI: InChI=1S/C27H21BrN2O4S2/c28-19-14-18(17-9-5-2-6-10-17)11-12-20(19)36-21-15-35-26-23(25(32)30(26)24(21)27(33)34)29-22(31)13-16-7-3-1-4-8-16/h1-12,14,23,26H,13,15H2,(H,29,31)(H,33,34)/t23-,26+/m1/s1
• InChIKey: LAJMOXJPCBSVGT-BVAGGSTKSA-N
• XLogP: 5.15
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54023209) is (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccccc4)cc3Br)CS[C@@H]12.

What is the InChIKey of (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LAJMOXJPCBSVGT-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H21BrN2O4S2/c28-19-14-18(17-9-5-2-6-10-17)11-12-20(19)36-21-15-35-26-23(25(32)30(26)24(21)27(33)34)29-22(31)13-16-7-3-1-4-8-16/h1-12,14,23,26H,13,15H2,(H,29,31)(H,33,34)/t23-,26+/m1/s1.

What are the key properties of (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(2-bromo-4-phenylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54023209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).