benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H33N3O7 — CID 88730366

About benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88730366) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88730366
• Molecular Formula: C33H33N3O7
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.23
• IUPAC Name: benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/N(C)C)COC21
• InChI: InChI=1S/C33H33N3O7/c1-35(2)20-19-25-21-42-32-33(40-3,34-27(37)22-41-26-17-11-6-12-18-26)31(39)36(32)28(25)30(38)43-29(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-20,29,32H,21-22H2,1-3H3,(H,34,37)/b20-19+/t32?,33-/m1/s1
• InChIKey: BOMUTWHLPQGLKV-BWHCGHQLSA-N
• XLogP: 3.38
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.38
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 (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88730366) is benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/N(C)C)COC21.

What is the InChIKey of benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BOMUTWHLPQGLKV-BWHCGHQLSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-35(2)20-19-25-21-42-32-33(40-3,34-27(37)22-41-26-17-11-6-12-18-26)31(39)36(32)28(25)30(38)43-29(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-20,29,32H,21-22H2,1-3H3,(H,34,37)/b20-19+/t32?,33-/m1/s1.

What are the key properties of benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (7S)-3-[(E)-2-(dimethylamino)ethenyl]-7-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88730366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).