3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide

C32H38N7O2+ — CID 87628659

About 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide

3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide (PubChem CID 87628659) has the molecular formula C32H38N7O2+ and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide
• PubChem CID: 87628659
• Molecular Formula: C32H38N7O2+
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.31
• IUPAC Name: 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide
• SMILES: CCc1[nH]c2ccccc2[n+]1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C32H37N7O2/c1-3-29-36-25-12-6-7-14-28(25)39(29)19-17-30(40)37-26(13-8-9-18-34-32(41)33-2)31-35-21-27(38-31)24-16-15-22-10-4-5-11-23(22)20-24/h4-7,10-12,14-16,20-21,26H,3,8-9,13,17-19H2,1-2H3,(H4,33,34,35,37,38,40,41)/p+1/t26-/m0/s1
• InChIKey: WRWOYWMRUWIZFE-SANMLTNESA-O
• XLogP: 4.91
• TPSA: 118.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide?

The IUPAC name of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide (CID 87628659) is 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide.

What is the SMILES notation for 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide?

The canonical SMILES for 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide is CCc1[nH]c2ccccc2[n+]1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1ncc(-c2ccc3ccccc3c2)[nH]1.

What is the InChIKey of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide?

The InChIKey is WRWOYWMRUWIZFE-SANMLTNESA-O. The full InChI is InChI=1S/C32H37N7O2/c1-3-29-36-25-12-6-7-14-28(25)39(29)19-17-30(40)37-26(13-8-9-18-34-32(41)33-2)31-35-21-27(38-31)24-16-15-22-10-4-5-11-23(22)20-24/h4-7,10-12,14-16,20-21,26H,3,8-9,13,17-19H2,1-2H3,(H4,33,34,35,37,38,40,41)/p+1/t26-/m0/s1.

What are the key properties of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide?

3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide has a molecular weight of 552.70 g/mol, XLogP of 4.91, 12 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide is sourced from PubChem (CID 87628659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).