N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide

C34H43N7O2 — CID 91451264

About N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide

N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide (PubChem CID 91451264) has the molecular formula C34H43N7O2 and a molecular weight of 581.77 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide
• PubChem CID: 91451264
• Molecular Formula: C34H43N7O2
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.35
• IUPAC Name: N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCC)ccc3n2CCCNC(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C34H43N7O2/c1-2-3-20-40(22-18-35)34(43)28-15-16-30-29(24-28)39-31(17-12-25-10-13-27(14-11-25)33(36)37)41(30)21-7-19-38-32(42)23-26-8-5-4-6-9-26/h4-6,8-11,13-16,24H,2-3,7,12,17-23,35H2,1H3,(H3,36,37)(H,38,42)
• InChIKey: NBFKZBHKBHMBAI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 143.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide (CID 91451264) is N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCC)ccc3n2CCCNC(=O)Cc2ccccc2)cc1.

What is the InChIKey of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide?

The InChIKey is NBFKZBHKBHMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O2/c1-2-3-20-40(22-18-35)34(43)28-15-16-30-29(24-28)39-31(17-12-25-10-13-27(14-11-25)33(36)37)41(30)21-7-19-38-32(42)23-26-8-5-4-6-9-26/h4-6,8-11,13-16,24H,2-3,7,12,17-23,35H2,1H3,(H3,36,37)(H,38,42).

What are the key properties of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide?

N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide has a molecular weight of 581.77 g/mol, XLogP of 4.06, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 91451264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).