(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide

C26H38N4O2 — CID 121345980

IUPAC(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)C[C@@H](CCO)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H38N4O2/c1-16(2)11-19-13-21(14-19)26-29-28-25(30(26)22-6-7-22)20(9-10-31)15-24(32)27-23-8-5-17(3)12-18(23)4/h5,8,12,16,19-22,31H,6-7,9-11,13-15H2,1-4H3,(H,27,32)/t19?,20-,21?/m1/s1
InChIKeyZUGXCVSVPRNUDW-NYLDSWQDSA-N
MW438.62 g/mol
LogP5.26
Rot. Bonds10

About (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide

(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (PubChem CID 121345980) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.

Molecular Properties

Compound Name(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
PubChem CID121345980
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)C[C@@H](CCO)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H38N4O2/c1-16(2)11-19-13-21(14-19)26-29-28-25(30(26)22-6-7-22)20(9-10-31)15-24(32)27-23-8-5-17(3)12-18(23)4/h5,8,12,16,19-22,31H,6-7,9-11,13-15H2,1-4H3,(H,27,32)/t19?,20-,21?/m1/s1
InChIKeyZUGXCVSVPRNUDW-NYLDSWQDSA-N
XLogP5.26
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pentanamide
CID 144615338
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
CID 121346008
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide
CID 121345726
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)butanamide
CID 121345946
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345451
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345517
(2R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-2-ethyl-6-methoxyhexanamide
CID 144615289
3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline
CID 144615317
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
CID 121345771
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxy-2-methylpentanehydrazide
CID 90130916

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The IUPAC name of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (CID 121345980) is (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.
What is the SMILES notation for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The canonical SMILES for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is Cc1ccc(NC(=O)C[C@@H](CCO)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The InChIKey is ZUGXCVSVPRNUDW-NYLDSWQDSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-16(2)11-19-13-21(14-19)26-29-28-25(30(26)22-6-7-22)20(9-10-31)15-24(32)27-23-8-5-17(3)12-18(23)4/h5,8,12,16,19-22,31H,6-7,9-11,13-15H2,1-4H3,(H,27,32)/t19?,20-,21?/m1/s1.
What are the key properties of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide has a molecular weight of 438.62 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is sourced from PubChem (CID 121345980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).