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

C28H24N2O4S2 — CID 10601957

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

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10601957) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10601957
• Molecular Formula: C28H24N2O4S2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.12
• IUPAC Name: (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-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(CSc3ccc(-c4ccccc4)cc3)CS[C@H]12
• InChI: InChI=1S/C28H24N2O4S2/c31-23(15-18-7-3-1-4-8-18)29-24-26(32)30-25(28(33)34)21(17-36-27(24)30)16-35-22-13-11-20(12-14-22)19-9-5-2-6-10-19/h1-14,24,27H,15-17H2,(H,29,31)(H,33,34)/t24-,27-/m1/s1
• InChIKey: NHGOJIGYBUUCKG-SHQCIBLASA-N
• XLogP: 4.43
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10601957) is (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-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(CSc3ccc(-c4ccccc4)cc3)CS[C@H]12.

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

The InChIKey is NHGOJIGYBUUCKG-SHQCIBLASA-N. The full InChI is InChI=1S/C28H24N2O4S2/c31-23(15-18-7-3-1-4-8-18)29-24-26(32)30-25(28(33)34)21(17-36-27(24)30)16-35-22-13-11-20(12-14-22)19-9-5-2-6-10-19/h1-14,24,27H,15-17H2,(H,29,31)(H,33,34)/t24-,27-/m1/s1.

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

(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 516.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10601957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).