3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid

C24H28N4O3 — CID 22349357

IUPAC3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C24H28N4O3/c1-15(2)11-12-26-21-13-17(23(29)30)9-10-18(21)25-22(26)14-27-19-7-5-6-8-20(19)28(16(3)4)24(27)31/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,29,30)
InChIKeyBBVMQUMBGUBCTE-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.53
Rot. Bonds7

About 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid

3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 22349357) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID22349357
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C24H28N4O3/c1-15(2)11-12-26-21-13-17(23(29)30)9-10-18(21)25-22(26)14-27-19-7-5-6-8-20(19)28(16(3)4)24(27)31/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,29,30)
InChIKeyBBVMQUMBGUBCTE-UHFFFAOYSA-N
XLogP4.53
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid (CID 22349357) is 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is BBVMQUMBGUBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15(2)11-12-26-21-13-17(23(29)30)9-10-18(21)25-22(26)14-27-19-7-5-6-8-20(19)28(16(3)4)24(27)31/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,29,30).
What are the key properties of 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid?
3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 22349357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).