benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C38H43N2O8P — CID 57322937

About benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 57322937) has the molecular formula C38H43N2O8P and a molecular weight of 686.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 57322937
• Molecular Formula: C38H43N2O8P
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.28
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C38H43N2O8P/c1-29(2)23-35(40-38(43)45-25-31-17-9-4-10-18-31)37(42)39-34(24-30-15-7-3-8-16-30)36(41)28-48-49(44,46-26-32-19-11-5-12-20-32)47-27-33-21-13-6-14-22-33/h3-22,29,34-35H,23-28H2,1-2H3,(H,39,42)(H,40,43)/t34-,35-/m0/s1
• InChIKey: NTZDJTRRIOEZFL-PXLJZGITSA-N
• XLogP: 7.18
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 57322937) is benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COP(=O)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NTZDJTRRIOEZFL-PXLJZGITSA-N. The full InChI is InChI=1S/C38H43N2O8P/c1-29(2)23-35(40-38(43)45-25-31-17-9-4-10-18-31)37(42)39-34(24-30-15-7-3-8-16-30)36(41)28-48-49(44,46-26-32-19-11-5-12-20-32)47-27-33-21-13-6-14-22-33/h3-22,29,34-35H,23-28H2,1-2H3,(H,39,42)(H,40,43)/t34-,35-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 686.74 g/mol, XLogP of 7.18, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 57322937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).