(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide

C28H40N4O2 — CID 121345985

About (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide

(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide (PubChem CID 121345985) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide
• PubChem CID: 121345985
• Molecular Formula: C28H40N4O2
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.32
• IUPAC Name: (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide
• SMILES: Cc1ccc(NC(=O)C[C@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C2CC(O)C2)c(C)c1
• InChI: InChI=1S/C28H40N4O2/c1-16(2)9-19-11-21(12-19)27-30-31-28(32(27)22-6-7-22)24(20-13-23(33)14-20)15-26(34)29-25-8-5-17(3)10-18(25)4/h5,8,10,16,19-24,33H,6-7,9,11-15H2,1-4H3,(H,29,34)/t19?,20?,21?,23?,24-/m0/s1
• InChIKey: VQIWVCVBFXMUEH-OMWVBJPMSA-N
• XLogP: 5.65
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide?

The IUPAC name of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide (CID 121345985) is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide.

What is the SMILES notation for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide?

The canonical SMILES for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide is Cc1ccc(NC(=O)C[C@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C2CC(O)C2)c(C)c1.

What is the InChIKey of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide?

The InChIKey is VQIWVCVBFXMUEH-OMWVBJPMSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-16(2)9-19-11-21(12-19)27-30-31-28(32(27)22-6-7-22)24(20-13-23(33)14-20)15-26(34)29-25-8-5-17(3)10-18(25)4/h5,8,10,16,19-24,33H,6-7,9,11-15H2,1-4H3,(H,29,34)/t19?,20?,21?,23?,24-/m0/s1.

What are the key properties of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide?

(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide has a molecular weight of 464.65 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide is sourced from PubChem (CID 121345985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).