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

C37H43N7O3 — CID 162109211

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

(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 162109211) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• PubChem CID: 162109211
• Molecular Formula: C37H43N7O3
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.34
• IUPAC Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• SMILES: NCC1CCC(C(=O)CC(Cc2ccc(-c3ccccc3C(=O)N3CCNCC3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1
• InChI: InChI=1S/C37H43N7O3/c38-23-26-7-11-28(12-8-26)34(45)22-30(36(46)42-31-15-13-29(14-16-31)35-40-24-41-43-35)21-25-5-9-27(10-6-25)32-3-1-2-4-33(32)37(47)44-19-17-39-18-20-44/h1-6,9-10,13-16,26,28,30,39H,7-8,11-12,17-24,38H2,(H,42,46)
• InChIKey: ZFXRNJOMDNUGAJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 141.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 162109211) is (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

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

The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is NCC1CCC(C(=O)CC(Cc2ccc(-c3ccccc3C(=O)N3CCNCC3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1.

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

The InChIKey is ZFXRNJOMDNUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3/c38-23-26-7-11-28(12-8-26)34(45)22-30(36(46)42-31-15-13-29(14-16-31)35-40-24-41-43-35)21-25-5-9-27(10-6-25)32-3-1-2-4-33(32)37(47)44-19-17-39-18-20-44/h1-6,9-10,13-16,26,28,30,39H,7-8,11-12,17-24,38H2,(H,42,46).

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

(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 633.80 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-[2-(piperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 162109211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).