benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C51H40N4O5S2 — CID 139757587

About benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139757587) has the molecular formula C51H40N4O5S2 and a molecular weight of 853.04 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139757587
• Molecular Formula: C51H40N4O5S2
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.24
• IUPAC Name: benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: N#CC(/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@H]2SC1)=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H40N4O5S2/c52-34-42(54-60-51(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)31-32-61-43-35-62-49-45(53-44(56)33-36-19-7-1-8-20-36)48(57)55(49)46(43)50(58)59-47(37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-32,45,47,49H,33,35H2,(H,53,56)/b32-31-,54-42-/t45?,49-/m1/s1
• InChIKey: FJPQRCLWJXBPEM-FLCZMNRLSA-N
• XLogP: 9.31
• TPSA: 121.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139757587) is benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]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 (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N#CC(/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@H]2SC1)=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is FJPQRCLWJXBPEM-FLCZMNRLSA-N. The full InChI is InChI=1S/C51H40N4O5S2/c52-34-42(54-60-51(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)31-32-61-43-35-62-49-45(53-44(56)33-36-19-7-1-8-20-36)48(57)55(49)46(43)50(58)59-47(37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-32,45,47,49H,33,35H2,(H,53,56)/b32-31-,54-42-/t45?,49-/m1/s1.

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

benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 853.04 g/mol, XLogP of 9.31, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(Z,3Z)-3-cyano-3-trityloxyiminoprop-1-enyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139757587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).