benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C29H30N4O5S — CID 54149219

About benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 54149219) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• PubChem CID: 54149219
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• SMILES: O=C(NC(=NCCC[C@H]1C(=O)N[C@@H]1Sc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H30N4O5S/c34-25-24(26(31-25)39-23-15-8-3-9-16-23)17-10-18-30-27(32-28(35)37-19-21-11-4-1-5-12-21)33-29(36)38-20-22-13-6-2-7-14-22/h1-9,11-16,24,26H,10,17-20H2,(H,31,34)(H2,30,32,33,35,36)/t24-,26+/m0/s1
• InChIKey: OGOLMIKDMHZIPB-AZGAKELHSA-N
• XLogP: 4.84
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 54149219) is benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is O=C(NC(=NCCC[C@H]1C(=O)N[C@@H]1Sc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The InChIKey is OGOLMIKDMHZIPB-AZGAKELHSA-N. The full InChI is InChI=1S/C29H30N4O5S/c34-25-24(26(31-25)39-23-15-8-3-9-16-23)17-10-18-30-27(32-28(35)37-19-21-11-4-1-5-12-21)33-29(36)38-20-22-13-6-2-7-14-22/h1-9,11-16,24,26H,10,17-20H2,(H,31,34)(H2,30,32,33,35,36)/t24-,26+/m0/s1.

What are the key properties of benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 546.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 54149219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).