benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C32H32N2O4S2 — CID 67712928

About benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67712928) has the molecular formula C32H32N2O4S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 67712928
• Molecular Formula: C32H32N2O4S2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.18
• IUPAC Name: benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CCSCC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C32H32N2O4S2/c1-2-18-39-21-32(31(37)38-28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)20-34-29(36)27(30(34)40-22-32)33-26(35)19-23-12-6-3-7-13-23/h2-17,27-28,30H,1,18-22H2,(H,33,35)/t27?,30-,32?/m1/s1
• InChIKey: KHWMZVSVMKKIGY-CPFODVRMSA-N
• XLogP: 4.87
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67712928) is benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CCSCC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1.

What is the InChIKey of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is KHWMZVSVMKKIGY-CPFODVRMSA-N. The full InChI is InChI=1S/C32H32N2O4S2/c1-2-18-39-21-32(31(37)38-28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)20-34-29(36)27(30(34)40-22-32)33-26(35)19-23-12-6-3-7-13-23/h2-17,27-28,30H,1,18-22H2,(H,33,35)/t27?,30-,32?/m1/s1.

What are the key properties of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67712928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).