3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid

C23H26N4O3 — CID 15956451

IUPAC3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCC(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H26N4O3/c1-16(2)11-13-25-18-8-4-3-7-17(18)24-21(25)15-27-20-10-6-5-9-19(20)26(23(27)30)14-12-22(28)29/h3-10,16H,11-15H2,1-2H3,(H,28,29)
InChIKeyZDRNEXBYLXMXII-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.72
Rot. Bonds8

About 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid

3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 15956451) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID15956451
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCC(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H26N4O3/c1-16(2)11-13-25-18-8-4-3-7-17(18)24-21(25)15-27-20-10-6-5-9-19(20)26(23(27)30)14-12-22(28)29/h3-10,16H,11-15H2,1-2H3,(H,28,29)
InChIKeyZDRNEXBYLXMXII-UHFFFAOYSA-N
XLogP3.72
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 15956451) is 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid is CC(C)CCn1c(Cn2c(=O)n(CCC(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is ZDRNEXBYLXMXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16(2)11-13-25-18-8-4-3-7-17(18)24-21(25)15-27-20-10-6-5-9-19(20)26(23(27)30)14-12-22(28)29/h3-10,16H,11-15H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 406.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 15956451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).