(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C34H49ClN3O8P — CID 166748669

About (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 166748669) has the molecular formula C34H49ClN3O8P and a molecular weight of 694.21 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 166748669
• Molecular Formula: C34H49ClN3O8P
• Molecular Weight: 694.21 g/mol
• Exact Mass: 693.29
• IUPAC Name: (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• SMILES: CCOP(=O)(OCC)C(O)[C@H](CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
• InChI: InChI=1S/C34H49ClN3O8P/c1-4-45-47(43,46-5-2)33(41)29(19-20-31(39)38(3)23-26-15-10-7-11-16-26)36-32(40)30(22-25-13-8-6-9-14-25)37-34(42)44-24-27-17-12-18-28(35)21-27/h7,10-12,15-18,21,25,29-30,33,41H,4-6,8-9,13-14,19-20,22-24H2,1-3H3,(H,36,40)(H,37,42)/t29-,30-,33?/m0/s1
• InChIKey: AXBDVEHOQNNAGN-BVKSZRQYSA-N
• XLogP: 6.41
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.21
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
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 (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 166748669) is (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is CCOP(=O)(OCC)C(O)[C@H](CCC(=O)N(C)Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1.

What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The InChIKey is AXBDVEHOQNNAGN-BVKSZRQYSA-N. The full InChI is InChI=1S/C34H49ClN3O8P/c1-4-45-47(43,46-5-2)33(41)29(19-20-31(39)38(3)23-26-15-10-7-11-16-26)36-32(40)30(22-25-13-8-6-9-14-25)37-34(42)44-24-27-17-12-18-28(35)21-27/h7,10-12,15-18,21,25,29-30,33,41H,4-6,8-9,13-14,19-20,22-24H2,1-3H3,(H,36,40)(H,37,42)/t29-,30-,33?/m0/s1.

What are the key properties of (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 694.21 g/mol, XLogP of 6.41, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).