[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid

C30H49N3O5 — CID 68709423

About [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid

[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid (PubChem CID 68709423) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
• PubChem CID: 68709423
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
• SMILES: CCOCCCCC(O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)O)C1
• InChI: InChI=1S/C30H49N3O5/c1-3-38-20-11-10-18-30(37,25-15-8-5-9-16-25)26-17-12-19-33(22-26)28(34)31-27(23-32(2)29(35)36)21-24-13-6-4-7-14-24/h5,8-9,15-16,24,26-27,37H,3-4,6-7,10-14,17-23H2,1-2H3,(H,31,34)(H,35,36)/t26-,27-,30?/m1/s1
• InChIKey: FIJJXDVYGSUUGQ-KXNYULQOSA-N
• XLogP: 5.45
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

The IUPAC name of [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid (CID 68709423) is [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid.

What is the SMILES notation for [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

The canonical SMILES for [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid is CCOCCCCC(O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)O)C1.

What is the InChIKey of [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

The InChIKey is FIJJXDVYGSUUGQ-KXNYULQOSA-N. The full InChI is InChI=1S/C30H49N3O5/c1-3-38-20-11-10-18-30(37,25-15-8-5-9-16-25)26-17-12-19-33(22-26)28(34)31-27(23-32(2)29(35)36)21-24-13-6-4-7-14-24/h5,8-9,15-16,24,26-27,37H,3-4,6-7,10-14,17-23H2,1-2H3,(H,31,34)(H,35,36)/t26-,27-,30?/m1/s1.

What are the key properties of [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid has a molecular weight of 531.74 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid is sourced from PubChem (CID 68709423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).