5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid

C29H28N4O5 — CID 15956465

IUPAC5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3cc(C(=O)O)cc(C(=O)O)c3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C29H28N4O5/c1-18(2)11-12-31-23-8-4-3-7-22(23)30-26(31)17-33-25-10-6-5-9-24(25)32(29(33)38)16-19-13-20(27(34)35)15-21(14-19)28(36)37/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyYCQDIRQHBYCKPY-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.69
Rot. Bonds9

About 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid

5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 15956465) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID15956465
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3cc(C(=O)O)cc(C(=O)O)c3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C29H28N4O5/c1-18(2)11-12-31-23-8-4-3-7-22(23)30-26(31)17-33-25-10-6-5-9-24(25)32(29(33)38)16-19-13-20(27(34)35)15-21(14-19)28(36)37/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyYCQDIRQHBYCKPY-UHFFFAOYSA-N
XLogP4.69
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

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4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
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2-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956475
4-[[3-[[1-(4-Hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956492
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
Methyl 2-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid (CID 15956465) is 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid is CC(C)CCn1c(Cn2c(=O)n(Cc3cc(C(=O)O)cc(C(=O)O)c3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is YCQDIRQHBYCKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-18(2)11-12-31-23-8-4-3-7-22(23)30-26(31)17-33-25-10-6-5-9-24(25)32(29(33)38)16-19-13-20(27(34)35)15-21(14-19)28(36)37/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid?
5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 15956465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).