[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

C41H51ClN4O6 — CID 68516244

About [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68516244) has the molecular formula C41H51ClN4O6 and a molecular weight of 731.33 g/mol. Its IUPAC name is [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68516244
• Molecular Formula: C41H51ClN4O6
• Molecular Weight: 731.33 g/mol
• Exact Mass: 730.35
• IUPAC Name: [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3CCC#N)C2)c1
• InChI: InChI=1S/C41H51ClN4O6/c1-6-28-12-7-13-31(24-28)36-34(16-8-17-35(36)42)41(51,20-11-22-44-38(48)49)32-15-10-23-46(27-32)37(47)33-19-18-29(25-30(33)14-9-21-43)26-45(5)39(50)52-40(2,3)4/h7-8,12-13,16-19,24-25,32,44,51H,6,9-11,14-15,20,22-23,26-27H2,1-5H3,(H,48,49)/t32-,41?/m1/s1
• InChIKey: VFRSEKTVICUTLQ-SYCATIOOSA-N
• XLogP: 8.18
• TPSA: 143.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.33
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68516244) is [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CN(C)C(=O)OC(C)(C)C)cc3CCC#N)C2)c1.

What is the InChIKey of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The InChIKey is VFRSEKTVICUTLQ-SYCATIOOSA-N. The full InChI is InChI=1S/C41H51ClN4O6/c1-6-28-12-7-13-31(24-28)36-34(16-8-17-35(36)42)41(51,20-11-22-44-38(48)49)32-15-10-23-46(27-32)37(47)33-19-18-29(25-30(33)14-9-21-43)26-45(5)39(50)52-40(2,3)4/h7-8,12-13,16-19,24-25,32,44,51H,6,9-11,14-15,20,22-23,26-27H2,1-5H3,(H,48,49)/t32-,41?/m1/s1.

What are the key properties of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 731.33 g/mol, XLogP of 8.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[2-(2-cyanoethyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68516244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).