benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)

C82H70N2O8S — CID 158220642

About benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)

benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one) (PubChem CID 158220642) has the molecular formula C82H70N2O8S and a molecular weight of 1243.54 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one).

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)
• PubChem CID: 158220642
• Molecular Formula: C82H70N2O8S
• Molecular Weight: 1243.54 g/mol
• Exact Mass: 1242.49
• IUPAC Name: benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)
• SMILES: C/C=C\C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1
• InChI: InChI=1S/C31H28N2O5S.3C17H14O/c1-2-12-23-20-39-30-26(32-25(34)19-37-24-17-10-5-11-18-24)29(35)33(30)27(23)31(36)38-28(21-13-6-3-7-14-21)22-15-8-4-9-16-22;3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h2-18,26,28,30H,19-20H2,1H3,(H,32,34);3*1-14H/b12-2-;;;/t26?,30-;;;/m1.../s1
• InChIKey: GDEVCKUBZWFKQP-RQCCDILRSA-N
• XLogP: 16.58
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1243.54
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)?

The IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one) (CID 158220642) is benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one).

What is the SMILES notation for benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)?

The canonical SMILES for benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one) is C/C=C\C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2SC1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.

What is the InChIKey of benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)?

The InChIKey is GDEVCKUBZWFKQP-RQCCDILRSA-N. The full InChI is InChI=1S/C31H28N2O5S.3C17H14O/c1-2-12-23-20-39-30-26(32-25(34)19-37-24-17-10-5-11-18-24)29(35)33(30)27(23)31(36)38-28(21-13-6-3-7-14-21)22-15-8-4-9-16-22;3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h2-18,26,28,30H,19-20H2,1H3,(H,32,34);3*1-14H/b12-2-;;;/t26?,30-;;;/m1.../s1.

What are the key properties of benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)?

benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one) has a molecular weight of 1243.54 g/mol, XLogP of 16.58, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one) is sourced from PubChem (CID 158220642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).