7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H22N4O7S2 — CID 21492676

About 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21492676) has the molecular formula C23H22N4O7S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21492676
• Molecular Formula: C23H22N4O7S2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.09
• IUPAC Name: 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(NC(=O)C(NC=O)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CSC21
• InChI: InChI=1S/C23H22N4O7S2/c1-34-23(25-19(29)17(24-13-28)14-7-3-2-4-8-14)21(32)27-18(20(30)31)15(12-36-22(23)27)11-35-16-9-5-6-10-26(16)33/h2-10,13,17,22H,11-12H2,1H3,(H,24,28)(H,25,29)(H,30,31)
• InChIKey: PMNKHEVHVFCCJN-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 151.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21492676) is 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)C(NC=O)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CSC21.

What is the InChIKey of 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PMNKHEVHVFCCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S2/c1-34-23(25-19(29)17(24-13-28)14-7-3-2-4-8-14)21(32)27-18(20(30)31)15(12-36-22(23)27)11-35-16-9-5-6-10-26(16)33/h2-10,13,17,22H,11-12H2,1H3,(H,24,28)(H,25,29)(H,30,31).

What are the key properties of 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-formamido-2-phenylacetyl)amino]-7-methoxy-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).