(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

C37H42N6O4 — CID 159043629

About (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 159043629) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• PubChem CID: 159043629
• Molecular Formula: C37H42N6O4
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.33
• IUPAC Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• SMILES: NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3ccccc3C(=O)N3CCOCC3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1
• InChI: InChI=1S/C37H42N6O4/c38-23-26-7-11-28(12-8-26)34(44)22-30(36(45)41-31-15-13-29(14-16-31)35-39-24-40-42-35)21-25-5-9-27(10-6-25)32-3-1-2-4-33(32)37(46)43-17-19-47-20-18-43/h1-6,9-10,13-16,26,28,30H,7-8,11-12,17-24,38H2,(H,41,45)/t26?,28?,30-/m1/s1
• InChIKey: JWJPKEOXVDIIFT-IEZXHERLSA-N
• XLogP: 5.52
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 159043629) is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3ccccc3C(=O)N3CCOCC3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1.

What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The InChIKey is JWJPKEOXVDIIFT-IEZXHERLSA-N. The full InChI is InChI=1S/C37H42N6O4/c38-23-26-7-11-28(12-8-26)34(44)22-30(36(45)41-31-15-13-29(14-16-31)35-39-24-40-42-35)21-25-5-9-27(10-6-25)32-3-1-2-4-33(32)37(46)43-17-19-47-20-18-43/h1-6,9-10,13-16,26,28,30H,7-8,11-12,17-24,38H2,(H,41,45)/t26?,28?,30-/m1/s1.

What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 634.78 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-(morpholine-4-carbonyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 159043629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).