(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide

C24H24ClN9O2 — CID 10368896

About (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide (PubChem CID 10368896) has the molecular formula C24H24ClN9O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide
• PubChem CID: 10368896
• Molecular Formula: C24H24ClN9O2
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.17
• IUPAC Name: (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide
• SMILES: Cn1cnc(C[C@@H](NC(=O)Nc2ccc(Cl)cc2)C(=O)Nc2ccc(N3CCN=C3NC#N)cc2)c1
• InChI: InChI=1S/C24H24ClN9O2/c1-33-13-19(29-15-33)12-21(32-24(36)31-18-4-2-16(25)3-5-18)22(35)30-17-6-8-20(9-7-17)34-11-10-27-23(34)28-14-26/h2-9,13,15,21H,10-12H2,1H3,(H,27,28)(H,30,35)(H2,31,32,36)/t21-/m1/s1
• InChIKey: QENUDJUOJOMDNX-OAQYLSRUSA-N
• XLogP: 2.69
• TPSA: 139.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide?

The IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide (CID 10368896) is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide.

What is the SMILES notation for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide?

The canonical SMILES for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide is Cn1cnc(C[C@@H](NC(=O)Nc2ccc(Cl)cc2)C(=O)Nc2ccc(N3CCN=C3NC#N)cc2)c1.

What is the InChIKey of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide?

The InChIKey is QENUDJUOJOMDNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClN9O2/c1-33-13-19(29-15-33)12-21(32-24(36)31-18-4-2-16(25)3-5-18)22(35)30-17-6-8-20(9-7-17)34-11-10-27-23(34)28-14-26/h2-9,13,15,21H,10-12H2,1H3,(H,27,28)(H,30,35)(H2,31,32,36)/t21-/m1/s1.

What are the key properties of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide?

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide has a molecular weight of 505.97 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 10368896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).