(2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide

C30H46N4O2 — CID 144615289

About (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide

(2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide (PubChem CID 144615289) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide.

Molecular Properties

• Compound Name: (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide
• PubChem CID: 144615289
• Molecular Formula: C30H46N4O2
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.36
• IUPAC Name: (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc(C)cc1C)C(CCCOC)c1nnc(C2CC(CC(C)C)C2)n1C1CC1
• InChI: InChI=1S/C30H46N4O2/c1-7-25(30(35)31-27-13-10-20(4)16-21(27)5)26(9-8-14-36-6)29-33-32-28(34(29)24-11-12-24)23-17-22(18-23)15-19(2)3/h10,13,16,19,22-26H,7-9,11-12,14-15,17-18H2,1-6H3,(H,31,35)/t22?,23?,25-,26?/m1/s1
• InChIKey: KPPBWOJLMYCNMP-YRRAIISYSA-N
• XLogP: 6.94
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide?

The IUPAC name of (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide (CID 144615289) is (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide.

What is the SMILES notation for (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide?

The canonical SMILES for (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide is CC[C@@H](C(=O)Nc1ccc(C)cc1C)C(CCCOC)c1nnc(C2CC(CC(C)C)C2)n1C1CC1.

What is the InChIKey of (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide?

The InChIKey is KPPBWOJLMYCNMP-YRRAIISYSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-7-25(30(35)31-27-13-10-20(4)16-21(27)5)26(9-8-14-36-6)29-33-32-28(34(29)24-11-12-24)23-17-22(18-23)15-19(2)3/h10,13,16,19,22-26H,7-9,11-12,14-15,17-18H2,1-6H3,(H,31,35)/t22?,23?,25-,26?/m1/s1.

What are the key properties of (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide?

(2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide has a molecular weight of 494.72 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide is sourced from PubChem (CID 144615289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).