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

C33H55ClN3O10P — CID 166756291

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

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 166756291) has the molecular formula C33H55ClN3O10P and a molecular weight of 720.24 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 166756291
• Molecular Formula: C33H55ClN3O10P
• Molecular Weight: 720.24 g/mol
• Exact Mass: 719.33
• IUPAC Name: (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCOCCOCCN(C)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)P(=O)(OCC)OCC
• InChI: InChI=1S/C33H55ClN3O10P/c1-5-43-20-21-44-19-18-37(4)30(38)17-16-28(32(40)48(42,46-6-2)47-7-3)35-31(39)29(23-25-12-9-8-10-13-25)36-33(41)45-24-26-14-11-15-27(34)22-26/h11,14-15,22,25,28-29,32,40H,5-10,12-13,16-21,23-24H2,1-4H3,(H,35,39)(H,36,41)/t28-,29-,32?/m0/s1
• InChIKey: IQIUGPJWRVDOEV-SKQZZFSHSA-N
• XLogP: 5.27
• TPSA: 161.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.24
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 166756291) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCOCCOCCN(C)C(=O)CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)P(=O)(OCC)OCC.

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

The InChIKey is IQIUGPJWRVDOEV-SKQZZFSHSA-N. The full InChI is InChI=1S/C33H55ClN3O10P/c1-5-43-20-21-44-19-18-37(4)30(38)17-16-28(32(40)48(42,46-6-2)47-7-3)35-31(39)29(23-25-12-9-8-10-13-25)36-33(41)45-24-26-14-11-15-27(34)22-26/h11,14-15,22,25,28-29,32,40H,5-10,12-13,16-21,23-24H2,1-4H3,(H,35,39)(H,36,41)/t28-,29-,32?/m0/s1.

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

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 720.24 g/mol, XLogP of 5.27, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166756291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).