benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C31H32N4O8S — CID 54102438

About benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 54102438) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• PubChem CID: 54102438
• Molecular Formula: C31H32N4O8S
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.19
• IUPAC Name: benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
• SMILES: CC(=O)N1C(=O)[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H32N4O8S/c1-22(36)35-27(37)26(28(35)44(40,41)25-16-9-4-10-17-25)18-11-19-32-29(33-30(38)42-20-23-12-5-2-6-13-23)34-31(39)43-21-24-14-7-3-8-15-24/h2-10,12-17,26,28H,11,18-21H2,1H3,(H2,32,33,34,38,39)/t26-,28+/m0/s1
• InChIKey: NBLKFGPRMAFNSO-XTEPFMGCSA-N
• XLogP: 3.78
• TPSA: 160.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 54102438) is benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is CC(=O)N1C(=O)[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)[C@H]1S(=O)(=O)c1ccccc1.

What is the InChIKey of benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The InChIKey is NBLKFGPRMAFNSO-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-22(36)35-27(37)26(28(35)44(40,41)25-16-9-4-10-17-25)18-11-19-32-29(33-30(38)42-20-23-12-5-2-6-13-23)34-31(39)43-21-24-14-7-3-8-15-24/h2-10,12-17,26,28H,11,18-21H2,1H3,(H2,32,33,34,38,39)/t26-,28+/m0/s1.

What are the key properties of benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?

benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 620.68 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 54102438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).