7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

C33H38N6O2 — CID 118453129

About 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 118453129) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

• Compound Name: 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
• PubChem CID: 118453129
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
• SMILES: CCc1nc2ccccc2n1CCC(=O)NC(CCCCCC(=O)NC)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C33H38N6O2/c1-3-30-36-26-13-9-10-15-29(26)39(30)20-19-32(41)37-27(14-5-4-6-16-31(40)34-2)33-35-22-28(38-33)25-18-17-23-11-7-8-12-24(23)21-25/h7-13,15,17-18,21-22,27H,3-6,14,16,19-20H2,1-2H3,(H,34,40)(H,35,38)(H,37,41)
• InChIKey: BWOGRBJLTKWZER-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

The IUPAC name of 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 118453129) is 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

What is the SMILES notation for 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

The canonical SMILES for 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is CCc1nc2ccccc2n1CCC(=O)NC(CCCCCC(=O)NC)c1ncc(-c2ccc3ccccc3c2)[nH]1.

What is the InChIKey of 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

The InChIKey is BWOGRBJLTKWZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-3-30-36-26-13-9-10-15-29(26)39(30)20-19-32(41)37-27(14-5-4-6-16-31(40)34-2)33-35-22-28(38-33)25-18-17-23-11-7-8-12-24(23)21-25/h7-13,15,17-18,21-22,27H,3-6,14,16,19-20H2,1-2H3,(H,34,40)(H,35,38)(H,37,41).

What are the key properties of 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 550.71 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 118453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).