1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide

C31H26N8O8 — CID 164587828

About 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide (PubChem CID 164587828) has the molecular formula C31H26N8O8 and a molecular weight of 638.60 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide
• PubChem CID: 164587828
• Molecular Formula: C31H26N8O8
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.19
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide
• SMILES: COc1cc(C(N)=O)cc2nc(NC(=O)c3ccco3)n(C/C=C/Cn3c(NC(=O)c4ccco4)nc4cc(C(N)=O)cc(O)c43)c12
• InChI: InChI=1S/C31H26N8O8/c1-45-23-15-17(27(33)42)13-19-25(23)39(31(35-19)37-29(44)22-7-5-11-47-22)9-3-2-8-38-24-18(12-16(26(32)41)14-20(24)40)34-30(38)36-28(43)21-6-4-10-46-21/h2-7,10-15,40H,8-9H2,1H3,(H2,32,41)(H2,33,42)(H,34,36,43)(H,35,37,44)/b3-2+
• InChIKey: KVSYNFYCPFSFDH-NSCUHMNNSA-N
• XLogP: 3.24
• TPSA: 235.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide (CID 164587828) is 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3ccco3)n(C/C=C/Cn3c(NC(=O)c4ccco4)nc4cc(C(N)=O)cc(O)c43)c12.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide?

The InChIKey is KVSYNFYCPFSFDH-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H26N8O8/c1-45-23-15-17(27(33)42)13-19-25(23)39(31(35-19)37-29(44)22-7-5-11-47-22)9-3-2-8-38-24-18(12-16(26(32)41)14-20(24)40)34-30(38)36-28(43)21-6-4-10-46-21/h2-7,10-15,40H,8-9H2,1H3,(H2,32,41)(H2,33,42)(H,34,36,43)(H,35,37,44)/b3-2+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide has a molecular weight of 638.60 g/mol, XLogP of 3.24, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide is sourced from PubChem (CID 164587828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).