benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26N2O7S2 — CID 174274282

About benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 174274282) has the molecular formula C29H26N2O7S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 174274282
• Molecular Formula: C29H26N2O7S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.12
• IUPAC Name: benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CS(=O)(=O)OC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2SC1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H26N2O7S2/c1-40(35,36)38-27-25(29(34)37-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21)31-23(33)18-24(31)39-28(27)30-22(32)17-19-11-5-2-6-12-19/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)
• InChIKey: ZVOAITWDOSTDSH-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 174274282) is benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CS(=O)(=O)OC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2SC1NC(=O)Cc1ccccc1.

What is the InChIKey of benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZVOAITWDOSTDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S2/c1-40(35,36)38-27-25(29(34)37-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21)31-23(33)18-24(31)39-28(27)30-22(32)17-19-11-5-2-6-12-19/h2-16,24,26,28H,17-18H2,1H3,(H,30,32).

What are the key properties of benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-methylsulfonyloxy-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 174274282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).