2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

C38H30N8O6 — CID 165146894

IUPAC2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NC(=O)c1cc3ccccc3o1)n2CCCCn1c(NC(=O)c2cc3ccccc3o2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C38H30N8O6/c39-33(47)23-11-13-27-25(17-23)41-37(43-35(49)31-19-21-7-1-3-9-29(21)51-31)45(27)15-5-6-16-46-28-14-12-24(34(40)48)18-26(28)42-38(46)44-36(50)32-20-22-8-2-4-10-30(22)52-32/h1-4,7-14,17-20H,5-6,15-16H2,(H2,39,47)(H2,40,48)(H,41,43,49)(H,42,44,50)
InChIKeyGIWHEDBQXMCLIA-UHFFFAOYSA-N
MW694.71 g/mol
LogP6.06
Rot. Bonds11

About 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (PubChem CID 165146894) has the molecular formula C38H30N8O6 and a molecular weight of 694.71 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
PubChem CID165146894
Molecular FormulaC38H30N8O6
Molecular Weight694.71 g/mol
Exact Mass694.23
IUPAC Name2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NC(=O)c1cc3ccccc3o1)n2CCCCn1c(NC(=O)c2cc3ccccc3o2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C38H30N8O6/c39-33(47)23-11-13-27-25(17-23)41-37(43-35(49)31-19-21-7-1-3-9-29(21)51-31)45(27)15-5-6-16-46-28-14-12-24(34(40)48)18-26(28)42-38(46)44-36(50)32-20-22-8-2-4-10-30(22)52-32/h1-4,7-14,17-20H,5-6,15-16H2,(H2,39,47)(H2,40,48)(H,41,43,49)(H,42,44,50)
InChIKeyGIWHEDBQXMCLIA-UHFFFAOYSA-N
XLogP6.06
TPSA206.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (CID 165146894) is 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(NC(=O)c1cc3ccccc3o1)n2CCCCn1c(NC(=O)c2cc3ccccc3o2)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
The InChIKey is GIWHEDBQXMCLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8O6/c39-33(47)23-11-13-27-25(17-23)41-37(43-35(49)31-19-21-7-1-3-9-29(21)51-31)45(27)15-5-6-16-46-28-14-12-24(34(40)48)18-26(28)42-38(46)44-36(50)32-20-22-8-2-4-10-30(22)52-32/h1-4,7-14,17-20H,5-6,15-16H2,(H2,39,47)(H2,40,48)(H,41,43,49)(H,42,44,50).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?
2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide has a molecular weight of 694.71 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-1-[4-[2-(1-benzofuran-2-carbonylamino)-5-carbamoylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 165146894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).