benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H31N3O7S3 — CID 11308289

About benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11308289) has the molecular formula C31H31N3O7S3 and a molecular weight of 653.80 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11308289
• Molecular Formula: C31H31N3O7S3
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.13
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NSN(C)S(=O)(=O)c3ccc(C)cc3)[C@H]2SC1
• InChI: InChI=1S/C31H31N3O7S3/c1-20-14-16-25(17-15-20)44(38,39)33(3)43-32-26-29(36)34-27(24(18-40-21(2)35)19-42-30(26)34)31(37)41-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26,28,30,32H,18-19H2,1-3H3/t26-,30-/m1/s1
• InChIKey: BSGUNAFQEACOKU-PDDLMNHVSA-N
• XLogP: 4.20
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11308289) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NSN(C)S(=O)(=O)c3ccc(C)cc3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BSGUNAFQEACOKU-PDDLMNHVSA-N. The full InChI is InChI=1S/C31H31N3O7S3/c1-20-14-16-25(17-15-20)44(38,39)33(3)43-32-26-29(36)34-27(24(18-40-21(2)35)19-42-30(26)34)31(37)41-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26,28,30,32H,18-19H2,1-3H3/t26-,30-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 653.80 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[methyl-(4-methylphenyl)sulfonylamino]sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).