benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C32H44N2O14P2S — CID 87877160

About benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 87877160) has the molecular formula C32H44N2O14P2S and a molecular weight of 774.72 g/mol. Its IUPAC name is benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 87877160
• Molecular Formula: C32H44N2O14P2S
• Molecular Weight: 774.72 g/mol
• Exact Mass: 774.20
• IUPAC Name: benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCOOP(=O)(OOCC)C(CC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)OC(c1ccccc1)c1ccccc1)P(=O)(OOCC)OOCC
• InChI: InChI=1S/C32H44N2O14P2S/c1-7-40-45-49(38,46-41-8-2)25(50(39,47-42-9-3)48-43-10-4)21-24(35)33-26-29(36)34-28(32(5,6)51-30(26)34)31(37)44-27(22-17-13-11-14-18-22)23-19-15-12-16-20-23/h11-20,25-28,30H,7-10,21H2,1-6H3,(H,33,35)
• InChIKey: JKCXFQUKSCPJLC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 183.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 87877160) is benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOOP(=O)(OOCC)C(CC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)OC(c1ccccc1)c1ccccc1)P(=O)(OOCC)OOCC.

What is the InChIKey of benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is JKCXFQUKSCPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O14P2S/c1-7-40-45-49(38,46-41-8-2)25(50(39,47-42-9-3)48-43-10-4)21-24(35)33-26-29(36)34-28(32(5,6)51-30(26)34)31(37)44-27(22-17-13-11-14-18-22)23-19-15-12-16-20-23/h11-20,25-28,30H,7-10,21H2,1-6H3,(H,33,35).

What are the key properties of benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 774.72 g/mol, XLogP of 5.84, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 87877160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).