N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide

C31H38N8O — CID 91311152

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 91311152) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
• PubChem CID: 91311152
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4cccnc4)ccc3n2CCC2CCCN2C)cc1
• InChI: InChI=1S/C31H38N8O/c1-37-17-3-5-25(37)14-18-39-28-12-11-24(31(40)38(19-15-32)26-4-2-16-35-21-26)20-27(28)36-29(39)13-8-22-6-9-23(10-7-22)30(33)34/h2,4,6-7,9-12,16,20-21,25H,3,5,8,13-15,17-19,32H2,1H3,(H3,33,34)
• InChIKey: YSTKJKDBVFRSER-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide (CID 91311152) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4cccnc4)ccc3n2CCC2CCCN2C)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The InChIKey is YSTKJKDBVFRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-37-17-3-5-25(37)14-18-39-28-12-11-24(31(40)38(19-15-32)26-4-2-16-35-21-26)20-27(28)36-29(39)13-8-22-6-9-23(10-7-22)30(33)34/h2,4,6-7,9-12,16,20-21,25H,3,5,8,13-15,17-19,32H2,1H3,(H3,33,34).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 91311152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).