4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid

C28H28N4O5 — CID 3012674

IUPAC4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28N4O5/c1-17(26(33)30-21-10-7-18(8-11-21)28(35)36)29-27(34)19-9-12-24-23(15-19)31-25(20-13-14-37-16-20)32(24)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,29,34)(H,30,33)(H,35,36)
InChIKeyKIXUYPGQLHRJLT-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.26
Rot. Bonds7

About 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid

4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid (PubChem CID 3012674) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
PubChem CID3012674
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28N4O5/c1-17(26(33)30-21-10-7-18(8-11-21)28(35)36)29-27(34)19-9-12-24-23(15-19)31-25(20-13-14-37-16-20)32(24)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,29,34)(H,30,33)(H,35,36)
InChIKeyKIXUYPGQLHRJLT-UHFFFAOYSA-N
XLogP5.26
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid?
The IUPAC name of 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid (CID 3012674) is 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid is CC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid?
The InChIKey is KIXUYPGQLHRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-17(26(33)30-21-10-7-18(8-11-21)28(35)36)29-27(34)19-9-12-24-23(15-19)31-25(20-13-14-37-16-20)32(24)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,29,34)(H,30,33)(H,35,36).
What are the key properties of 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid?
4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid has a molecular weight of 500.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid is sourced from PubChem (CID 3012674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).