6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C26H32N4O3 — CID 15956454

IUPAC6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCCCC(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H32N4O3/c1-19(2)15-17-28-21-11-6-5-10-20(21)27-24(28)18-30-23-13-8-7-12-22(23)29(26(30)33)16-9-3-4-14-25(31)32/h5-8,10-13,19H,3-4,9,14-18H2,1-2H3,(H,31,32)
InChIKeyQQJUPYVQKWDWRH-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.89
Rot. Bonds11

About 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 15956454) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID15956454
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCCCC(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H32N4O3/c1-19(2)15-17-28-21-11-6-5-10-20(21)27-24(28)18-30-23-13-8-7-12-22(23)29(26(30)33)16-9-3-4-14-25(31)32/h5-8,10-13,19H,3-4,9,14-18H2,1-2H3,(H,31,32)
InChIKeyQQJUPYVQKWDWRH-UHFFFAOYSA-N
XLogP4.89
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
5-(2-pentan-3-ylbenzimidazol-1-yl)pentanoic acid
CID 82150158
4-[2-(benzimidazol-1-ylmethyl)benzimidazol-1-yl]butanoic acid
CID 142757356
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970595
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 15956454) is 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CC(C)CCn1c(Cn2c(=O)n(CCCCCC(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is QQJUPYVQKWDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19(2)15-17-28-21-11-6-5-10-20(21)27-24(28)18-30-23-13-8-7-12-22(23)29(26(30)33)16-9-3-4-14-25(31)32/h5-8,10-13,19H,3-4,9,14-18H2,1-2H3,(H,31,32).
What are the key properties of 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 448.57 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 15956454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).