benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H39N2O6P — CID 139806807

About benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 139806807) has the molecular formula C32H39N2O6P and a molecular weight of 578.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 139806807
• Molecular Formula: C32H39N2O6P
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.25
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCOP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39N2O6P/c1-4-40-41(38,27-18-12-7-13-19-27)23-30(35)28(21-25-14-8-5-9-15-25)33-31(36)29(20-24(2)3)34-32(37)39-22-26-16-10-6-11-17-26/h5-19,24,28-29H,4,20-23H2,1-3H3,(H,33,36)(H,34,37)/t28-,29-,41?/m0/s1
• InChIKey: IAMIGNFQUUKNSP-QDXITVTESA-N
• XLogP: 5.26
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 139806807) is benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-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-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCOP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)c1ccccc1.

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

The InChIKey is IAMIGNFQUUKNSP-QDXITVTESA-N. The full InChI is InChI=1S/C32H39N2O6P/c1-4-40-41(38,27-18-12-7-13-19-27)23-30(35)28(21-25-14-8-5-9-15-25)33-31(36)29(20-24(2)3)34-32(37)39-22-26-16-10-6-11-17-26/h5-19,24,28-29H,4,20-23H2,1-3H3,(H,33,36)(H,34,37)/t28-,29-,41?/m0/s1.

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

benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 578.65 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 139806807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).