[methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N2O8S2 — CID 88625271

About [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88625271) has the molecular formula C24H24N2O8S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88625271
• Molecular Formula: C24H24N2O8S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.10
• IUPAC Name: [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(OC(=O)C1=C(OS(C)(=O)=O)CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)c1ccccc1
• InChI: InChI=1S/C24H24N2O8S2/c1-32-24(16-11-7-4-8-12-16)33-23(29)20-17(34-36(2,30)31)14-35-22-19(21(28)26(20)22)25-18(27)13-15-9-5-3-6-10-15/h3-12,19,22,24H,13-14H2,1-2H3,(H,25,27)/t19-,22+,24?/m1/s1
• InChIKey: PFRWMVAQOWSCQP-LOMQJKJHSA-N
• XLogP: 1.71
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88625271) is [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(OC(=O)C1=C(OS(C)(=O)=O)CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)c1ccccc1.

What is the InChIKey of [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PFRWMVAQOWSCQP-LOMQJKJHSA-N. The full InChI is InChI=1S/C24H24N2O8S2/c1-32-24(16-11-7-4-8-12-16)33-23(29)20-17(34-36(2,30)31)14-35-22-19(21(28)26(20)22)25-18(27)13-15-9-5-3-6-10-15/h3-12,19,22,24H,13-14H2,1-2H3,(H,25,27)/t19-,22+,24?/m1/s1.

What are the key properties of [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [methoxy(phenyl)methyl] (6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).