benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H30N2O6S2 — CID 54517534

About benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54517534) has the molecular formula C36H30N2O6S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54517534
• Molecular Formula: C36H30N2O6S2
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.15
• IUPAC Name: benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(C(=O)SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3SC2)cc1
• InChI: InChI=1S/C36H30N2O6S2/c1-43-27-19-17-26(18-20-27)36(42)46-28-22-45-34-30(37-29(39)21-23-11-5-2-6-12-23)33(40)38(34)31(28)35(41)44-32(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,30,32,34H,21-22H2,1H3,(H,37,39)/t30?,34-/m0/s1
• InChIKey: YNLDFKAEEBCDOY-WQMUIRCLSA-N
• XLogP: 5.76
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54517534) is benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(C(=O)SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3SC2)cc1.

What is the InChIKey of benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YNLDFKAEEBCDOY-WQMUIRCLSA-N. The full InChI is InChI=1S/C36H30N2O6S2/c1-43-27-19-17-26(18-20-27)36(42)46-28-22-45-34-30(37-29(39)21-23-11-5-2-6-12-23)33(40)38(34)31(28)35(41)44-32(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,30,32,34H,21-22H2,1H3,(H,37,39)/t30?,34-/m0/s1.

What are the key properties of benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 650.78 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54517534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).