benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H35N3O6S2 — CID 70378211

About benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70378211) has the molecular formula C35H35N3O6S2 and a molecular weight of 657.81 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70378211
• Molecular Formula: C35H35N3O6S2
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.20
• IUPAC Name: benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN(CC)C(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C35H35N3O6S2/c1-3-37(4-2)29(40)20-21-45-27-23-46-34-30(36-28(39)22-43-26-18-12-7-13-19-26)33(41)38(34)31(27)35(42)44-32(24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-21,30,32,34H,3-4,22-23H2,1-2H3,(H,36,39)/b21-20-/t30-,34+/m1/s1
• InChIKey: VVBIAMAZQSVAGY-DPIOBJICSA-N
• XLogP: 5.12
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70378211) is benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN(CC)C(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VVBIAMAZQSVAGY-DPIOBJICSA-N. The full InChI is InChI=1S/C35H35N3O6S2/c1-3-37(4-2)29(40)20-21-45-27-23-46-34-30(36-28(39)22-43-26-18-12-7-13-19-26)33(41)38(34)31(27)35(42)44-32(24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-21,30,32,34H,3-4,22-23H2,1-2H3,(H,36,39)/b21-20-/t30-,34+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 657.81 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[(Z)-3-(diethylamino)-3-oxoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70378211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).