5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C28H24N8O2 — CID 70113049

IUPAC5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(C(Cc3ccc(C(=O)NCc4ccncc4)o3)c3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C28H24N8O2/c29-25(30)17-5-7-22-23(13-17)36-27(35-22)19(26-33-20-3-1-2-4-21(20)34-26)14-18-6-8-24(38-18)28(37)32-15-16-9-11-31-12-10-16/h1-13,19H,14-15H2,(H3,29,30)(H,32,37)(H,33,34)(H,35,36)
InChIKeyIWSLDUGAHVOIHQ-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.02
Rot. Bonds8

About 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 70113049) 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-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
PubChem CID70113049
Molecular FormulaC28H24N8O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(C(Cc3ccc(C(=O)NCc4ccncc4)o3)c3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C28H24N8O2/c29-25(30)17-5-7-22-23(13-17)36-27(35-22)19(26-33-20-3-1-2-4-21(20)34-26)14-18-6-8-24(38-18)28(37)32-15-16-9-11-31-12-10-16/h1-13,19H,14-15H2,(H3,29,30)(H,32,37)(H,33,34)(H,35,36)
InChIKeyIWSLDUGAHVOIHQ-UHFFFAOYSA-N
XLogP4.02
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 70113049) is 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-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-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is [H]/N=C(\N)c1ccc2nc(C(Cc3ccc(C(=O)NCc4ccncc4)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-4-ylmethyl)furan-2-carboxamide?
The InChIKey is IWSLDUGAHVOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c29-25(30)17-5-7-22-23(13-17)36-27(35-22)19(26-33-20-3-1-2-4-21(20)34-26)14-18-6-8-24(38-18)28(37)32-15-16-9-11-31-12-10-16/h1-13,19H,14-15H2,(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-4-ylmethyl)furan-2-carboxamide?
5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-4-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-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 70113049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).