benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C44H44N2O8S — CID 18595335

About benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18595335) has the molecular formula C44H44N2O8S and a molecular weight of 760.91 g/mol. Its IUPAC name is benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18595335
• Molecular Formula: C44H44N2O8S
• Molecular Weight: 760.91 g/mol
• Exact Mass: 760.28
• IUPAC Name: benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C(CC1S[C@H]2C(NC(=O)C(C)c3ccccc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1COC(C)C)C(=O)c1ccccc1
• InChI: InChI=1S/C44H44N2O8S/c1-27(2)53-26-34-35(25-33(43(50)52-4)38(47)30-19-11-6-12-20-30)55-42-36(45-40(48)28(3)29-17-9-5-10-18-29)41(49)46(42)37(34)44(51)54-39(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27-28,33,35-36,39,42H,25-26H2,1-4H3,(H,45,48)/t28?,33?,35?,36?,42-/m0/s1
• InChIKey: UYNQZLKGAIRQEY-OERHBNITSA-N
• XLogP: 6.63
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.91
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18595335) is benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C(CC1S[C@H]2C(NC(=O)C(C)c3ccccc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1COC(C)C)C(=O)c1ccccc1.

What is the InChIKey of benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UYNQZLKGAIRQEY-OERHBNITSA-N. The full InChI is InChI=1S/C44H44N2O8S/c1-27(2)53-26-34-35(25-33(43(50)52-4)38(47)30-19-11-6-12-20-30)55-42-36(45-40(48)28(3)29-17-9-5-10-18-29)41(49)46(42)37(34)44(51)54-39(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,27-28,33,35-36,39,42H,25-26H2,1-4H3,(H,45,48)/t28?,33?,35?,36?,42-/m0/s1.

What are the key properties of benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 760.91 g/mol, XLogP of 6.63, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18595335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).