[(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid

C32H41N3O6 — CID 68991292

About [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid

[(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid (PubChem CID 68991292) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid
• PubChem CID: 68991292
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid
• SMILES: COCCCC[C@@](O)(c1ccc(C#N)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](NC(=O)O)C2)C1
• InChI: InChI=1S/C32H41N3O6/c1-21-7-5-8-23(15-21)26-16-22(19-33)10-11-27(26)32(40,12-3-4-14-41-2)25-9-6-13-35(20-25)30(37)24-17-28(29(36)18-24)34-31(38)39/h5,7-8,10-11,15-16,24-25,28-29,34,36,40H,3-4,6,9,12-14,17-18,20H2,1-2H3,(H,38,39)/t24-,25+,28+,29-,32-/m0/s1
• InChIKey: BJCFKBGBAVQCEQ-HUHTWTGJSA-N
• XLogP: 4.18
• TPSA: 143.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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 [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid?

The IUPAC name of [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid (CID 68991292) is [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid.

What is the SMILES notation for [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid?

The canonical SMILES for [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid is COCCCC[C@@](O)(c1ccc(C#N)cc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](NC(=O)O)C2)C1.

What is the InChIKey of [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid?

The InChIKey is BJCFKBGBAVQCEQ-HUHTWTGJSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-21-7-5-8-23(15-21)26-16-22(19-33)10-11-27(26)32(40,12-3-4-14-41-2)25-9-6-13-35(20-25)30(37)24-17-28(29(36)18-24)34-31(38)39/h5,7-8,10-11,15-16,24-25,28-29,34,36,40H,3-4,6,9,12-14,17-18,20H2,1-2H3,(H,38,39)/t24-,25+,28+,29-,32-/m0/s1.

What are the key properties of [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid?

[(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid has a molecular weight of 563.70 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-4-[(3R)-3-[(1S)-1-[4-cyano-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbonyl]-2-hydroxycyclopentyl]carbamic acid is sourced from PubChem (CID 68991292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).