3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid

C27H33N3O3 — CID 123896813

IUPAC3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid
SMILESCCC(C)n1c(Cc2ccccc2)nc2cc(C(=O)/N=C/C(CC(=O)O)CC(C)C)ccc21
InChIInChI=1S/C27H33N3O3/c1-5-19(4)30-24-12-11-22(27(33)28-17-21(13-18(2)3)15-26(31)32)16-23(24)29-25(30)14-20-9-7-6-8-10-20/h6-12,16-19,21H,5,13-15H2,1-4H3,(H,31,32)/b28-17+
InChIKeyLURKCBVOZMGVHE-OGLMXYFKSA-N
MW447.58 g/mol
LogP5.95
Rot. Bonds10

About 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid

3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid (PubChem CID 123896813) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid
PubChem CID123896813
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid
SMILESCCC(C)n1c(Cc2ccccc2)nc2cc(C(=O)/N=C/C(CC(=O)O)CC(C)C)ccc21
InChIInChI=1S/C27H33N3O3/c1-5-19(4)30-24-12-11-22(27(33)28-17-21(13-18(2)3)15-26(31)32)16-23(24)29-25(30)14-20-9-7-6-8-10-20/h6-12,16-19,21H,5,13-15H2,1-4H3,(H,31,32)/b28-17+
InChIKeyLURKCBVOZMGVHE-OGLMXYFKSA-N
XLogP5.95
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-benzyl-1-pentan-3-ylbenzimidazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 118427561
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butanamide
CID 93301671
2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427411
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083826
1-butan-2-yl-2-[(thiophene-2-carbonylamino)methyl]benzimidazole-5-carboxylic acid
CID 42817358
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 83187971
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid (CID 123896813) is 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid is CCC(C)n1c(Cc2ccccc2)nc2cc(C(=O)/N=C/C(CC(=O)O)CC(C)C)ccc21.
What is the InChIKey of 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid?
The InChIKey is LURKCBVOZMGVHE-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-19(4)30-24-12-11-22(27(33)28-17-21(13-18(2)3)15-26(31)32)16-23(24)29-25(30)14-20-9-7-6-8-10-20/h6-12,16-19,21H,5,13-15H2,1-4H3,(H,31,32)/b28-17+.
What are the key properties of 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid?
3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-1-butan-2-ylbenzimidazole-5-carbonyl)iminomethyl]-5-methylhexanoic acid is sourced from PubChem (CID 123896813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).