benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H30N2O7S — CID 70606116

About benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70606116) has the molecular formula C32H30N2O7S and a molecular weight of 586.67 g/mol. Its IUPAC name is benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70606116
• Molecular Formula: C32H30N2O7S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.18
• IUPAC Name: benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(NC(=O)Cc3ccccc3)OC(C)=O)CS[C@H]12
• InChI: InChI=1S/C32H30N2O7S/c1-20(35)40-29(33-25(36)18-21-12-6-3-7-13-21)24-19-42-31-28(39-2)30(37)34(31)26(24)32(38)41-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,27-29,31H,18-19H2,1-2H3,(H,33,36)/t28-,29?,31+/m0/s1
• InChIKey: HBXMHZOOXFYFGA-ROLOKPRNSA-N
• XLogP: 3.75
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70606116) is benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(NC(=O)Cc3ccccc3)OC(C)=O)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HBXMHZOOXFYFGA-ROLOKPRNSA-N. The full InChI is InChI=1S/C32H30N2O7S/c1-20(35)40-29(33-25(36)18-21-12-6-3-7-13-21)24-19-42-31-28(39-2)30(37)34(31)26(24)32(38)41-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,27-29,31H,18-19H2,1-2H3,(H,33,36)/t28-,29?,31+/m0/s1.

What are the key properties of benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-3-[acetyloxy-[(2-phenylacetyl)amino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70606116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).