6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide

C32H33ClN8O2 — CID 70232119

About 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide

6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide (PubChem CID 70232119) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide
• PubChem CID: 70232119
• Molecular Formula: C32H33ClN8O2
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.24
• IUPAC Name: 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CN(CCCNC(=O)c2ccc(N)nc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C32H33ClN8O2/c33-27-4-1-3-25(15-27)20-40-14-11-29(32(40)43)39(13-2-12-37-31(42)26-9-10-30(35)38-17-26)21-28-18-36-22-41(28)19-24-7-5-23(16-34)6-8-24/h1,3-10,15,17-18,22,29H,2,11-14,19-21H2,(H2,35,38)(H,37,42)/t29-/m1/s1
• InChIKey: AFAWMDSHMJBIGJ-GDLZYMKVSA-N
• XLogP: 3.86
• TPSA: 133.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide (CID 70232119) is 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide is N#Cc1ccc(Cn2cncc2CN(CCCNC(=O)c2ccc(N)nc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1.

What is the InChIKey of 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide?

The InChIKey is AFAWMDSHMJBIGJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c33-27-4-1-3-25(15-27)20-40-14-11-29(32(40)43)39(13-2-12-37-31(42)26-9-10-30(35)38-17-26)21-28-18-36-22-41(28)19-24-7-5-23(16-34)6-8-24/h1,3-10,15,17-18,22,29H,2,11-14,19-21H2,(H2,35,38)(H,37,42)/t29-/m1/s1.

What are the key properties of 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide?

6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide has a molecular weight of 597.12 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[3-[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 70232119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).