5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

C28H24N8O2 — CID 70114340

About 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (PubChem CID 70114340) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• PubChem CID: 70114340
• Molecular Formula: C28H24N8O2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc2nc(C(Cc3ccc(C(=O)NCc4cccnc4)o3)c3nc4ccccc4[nH]3)[nH]c2c1
• InChI: InChI=1S/C28H24N8O2/c29-25(30)17-7-9-22-23(12-17)36-27(35-22)19(26-33-20-5-1-2-6-21(20)34-26)13-18-8-10-24(38-18)28(37)32-15-16-4-3-11-31-14-16/h1-12,14,19H,13,15H2,(H3,29,30)(H,32,37)(H,33,34)(H,35,36)
• InChIKey: SSZTXZYIEWLUBJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 162.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (CID 70114340) is 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The canonical SMILES for 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is [H]/N=C(\N)c1ccc2nc(C(Cc3ccc(C(=O)NCc4cccnc4)o3)c3nc4ccccc4[nH]3)[nH]c2c1.

What is the InChIKey of 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The InChIKey is SSZTXZYIEWLUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c29-25(30)17-7-9-22-23(12-17)36-27(35-22)19(26-33-20-5-1-2-6-21(20)34-26)13-18-8-10-24(38-18)28(37)32-15-16-4-3-11-31-14-16/h1-12,14,19H,13,15H2,(H3,29,30)(H,32,37)(H,33,34)(H,35,36).

What are the key properties of 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 70114340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).