benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C32H30N2O6S — CID 10793163

About benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 10793163) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 10793163
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: C=CCC1(C(=O)OC(c2ccccc2)c2ccccc2)C(C)=CS(=O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N21
• InChI: InChI=1S/C32H30N2O6S/c1-3-19-32(31(37)40-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24)22(2)21-41(38)30-27(29(36)34(30)32)33-26(35)20-39-25-17-11-6-12-18-25/h3-18,21,27-28,30H,1,19-20H2,2H3,(H,33,35)/t27-,30-,32?,41?/m1/s1
• InChIKey: AOLHXQWBQUZILC-WBAAKRNDSA-N
• XLogP: 4.03
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 10793163) is benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is C=CCC1(C(=O)OC(c2ccccc2)c2ccccc2)C(C)=CS(=O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N21.

What is the InChIKey of benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is AOLHXQWBQUZILC-WBAAKRNDSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-3-19-32(31(37)40-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24)22(2)21-41(38)30-27(29(36)34(30)32)33-26(35)20-39-25-17-11-6-12-18-25/h3-18,21,27-28,30H,1,19-20H2,2H3,(H,33,35)/t27-,30-,32?,41?/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 10793163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).