4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide

C34H38N6O3 — CID 147844285

About 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide (PubChem CID 147844285) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
• PubChem CID: 147844285
• Molecular Formula: C34H38N6O3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.30
• IUPAC Name: 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
• SMILES: Cc1cc(C(N)=O)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
• InChI: InChI=1S/C34H38N6O3/c1-21-16-27(32(36)42)12-15-30(21)24-6-2-22(3-7-24)17-28(18-31(41)25-8-4-23(19-35)5-9-25)34(43)39-29-13-10-26(11-14-29)33-37-20-38-40-33/h2-3,6-7,10-16,23,25,28H,4-5,8-9,17-20,35H2,1H3,(H2,36,42)(H,39,43)/t23?,25?,28-/m1/s1
• InChIKey: HTOWLJMVOYWXOI-HMFNHSOVSA-N
• XLogP: 5.45
• TPSA: 152.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide?

The IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide (CID 147844285) is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide.

What is the SMILES notation for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide?

The canonical SMILES for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1.

What is the InChIKey of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide?

The InChIKey is HTOWLJMVOYWXOI-HMFNHSOVSA-N. The full InChI is InChI=1S/C34H38N6O3/c1-21-16-27(32(36)42)12-15-30(21)24-6-2-22(3-7-24)17-28(18-31(41)25-8-4-23(19-35)5-9-25)34(43)39-29-13-10-26(11-14-29)33-37-20-38-40-33/h2-3,6-7,10-16,23,25,28H,4-5,8-9,17-20,35H2,1H3,(H2,36,42)(H,39,43)/t23?,25?,28-/m1/s1.

What are the key properties of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide?

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide has a molecular weight of 578.72 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 147844285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).