3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid

C26H36N4O3 — CID 121333594

IUPAC3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(CC(=O)O)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H36N4O3/c1-15(2)9-18-11-19(12-18)25-28-29-26(30(25)21-6-7-21)20(14-24(32)33)13-23(31)27-22-8-5-16(3)10-17(22)4/h5,8,10,15,18-21H,6-7,9,11-14H2,1-4H3,(H,27,31)(H,32,33)
InChIKeyDTMKWLBIPIJVEE-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.36
Rot. Bonds10

About 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid

3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid (PubChem CID 121333594) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
PubChem CID121333594
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(CC(=O)O)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H36N4O3/c1-15(2)9-18-11-19(12-18)25-28-29-26(30(25)21-6-7-21)20(14-24(32)33)13-23(31)27-22-8-5-16(3)10-17(22)4/h5,8,10,15,18-21H,6-7,9,11-14H2,1-4H3,(H,27,31)(H,32,33)
InChIKeyDTMKWLBIPIJVEE-UHFFFAOYSA-N
XLogP5.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-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
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
CID 121345913

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid (CID 121333594) is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid is Cc1ccc(NC(=O)CC(CC(=O)O)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The InChIKey is DTMKWLBIPIJVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-15(2)9-18-11-19(12-18)25-28-29-26(30(25)21-6-7-21)20(14-24(32)33)13-23(31)27-22-8-5-16(3)10-17(22)4/h5,8,10,15,18-21H,6-7,9,11-14H2,1-4H3,(H,27,31)(H,32,33).
What are the key properties of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid has a molecular weight of 452.60 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 121333594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).