benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H44N3O8P — CID 72714725

About benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 72714725) has the molecular formula C28H44N3O8P and a molecular weight of 581.65 g/mol. Its IUPAC name is benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 72714725
• Molecular Formula: C28H44N3O8P
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.29
• IUPAC Name: benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H44N3O8P/c1-3-38-40(36,39-4-2)27(34)24(18-22-15-16-29-25(22)32)30-26(33)23(17-20-11-7-5-8-12-20)31-28(35)37-19-21-13-9-6-10-14-21/h6,9-10,13-14,20,22-24,27,34H,3-5,7-8,11-12,15-19H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t22?,23-,24-,27-/m0/s1
• InChIKey: TWHOMOSYZBWAQL-JPGMODJUSA-N
• XLogP: 3.85
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
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)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 72714725) is benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is TWHOMOSYZBWAQL-JPGMODJUSA-N. The full InChI is InChI=1S/C28H44N3O8P/c1-3-38-40(36,39-4-2)27(34)24(18-22-15-16-29-25(22)32)30-26(33)23(17-20-11-7-5-8-12-20)31-28(35)37-19-21-13-9-6-10-14-21/h6,9-10,13-14,20,22-24,27,34H,3-5,7-8,11-12,15-19H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t22?,23-,24-,27-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 581.65 g/mol, XLogP of 3.85, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 72714725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).