4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid

C25H36N4O3 — CID 121345824

IUPAC4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)CC(CCC(=O)O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C25H36N4O3/c1-16(2)6-5-7-22-27-28-25(29(22)20-10-11-20)19(9-13-24(31)32)15-23(30)26-21-12-8-17(3)14-18(21)4/h8,12,14,16,19-20H,5-7,9-11,13,15H2,1-4H3,(H,26,30)(H,31,32)
InChIKeySFKMUWPWVMGAOV-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.19
Rot. Bonds12

About 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid

4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid (PubChem CID 121345824) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
PubChem CID121345824
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)CC(CCC(=O)O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C25H36N4O3/c1-16(2)6-5-7-22-27-28-25(29(22)20-10-11-20)19(9-13-24(31)32)15-23(30)26-21-12-8-17(3)14-18(21)4/h8,12,14,16,19-20H,5-7,9-11,13,15H2,1-4H3,(H,26,30)(H,31,32)
InChIKeySFKMUWPWVMGAOV-UHFFFAOYSA-N
XLogP5.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid with MolForge

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Related Compounds

(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide
CID 121345502
(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
CID 90130762
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
CID 121346140
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N',N'-dimethylhexanediamide
CID 121345503
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345902

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
The IUPAC name of 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid (CID 121345824) is 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
The canonical SMILES for 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid is Cc1ccc(NC(=O)CC(CCC(=O)O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
The InChIKey is SFKMUWPWVMGAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-16(2)6-5-7-22-27-28-25(29(22)20-10-11-20)19(9-13-24(31)32)15-23(30)26-21-12-8-17(3)14-18(21)4/h8,12,14,16,19-20H,5-7,9-11,13,15H2,1-4H3,(H,26,30)(H,31,32).
What are the key properties of 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid has a molecular weight of 440.59 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 121345824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).