(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide

C27H40N4O2 — CID 121346008

IUPAC(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
SMILESCc1ccc(NC(=O)C[C@H](OC(C)C)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C27H40N4O2/c1-16(2)11-20-13-21(14-20)26-29-30-27(31(26)22-8-9-22)24(33-17(3)4)15-25(32)28-23-10-7-18(5)12-19(23)6/h7,10,12,16-17,20-22,24H,8-9,11,13-15H2,1-6H3,(H,28,32)/t20?,21?,24-/m0/s1
InChIKeyMEASILZMYPIOJG-VUNKPPBISA-N
MW452.64 g/mol
LogP6.26
Rot. Bonds10

About (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide

(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide (PubChem CID 121346008) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide.

Molecular Properties

Compound Name(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
PubChem CID121346008
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
SMILESCc1ccc(NC(=O)C[C@H](OC(C)C)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C27H40N4O2/c1-16(2)11-20-13-21(14-20)26-29-30-27(31(26)22-8-9-22)24(33-17(3)4)15-25(32)28-23-10-7-18(5)12-19(23)6/h7,10,12,16-17,20-22,24H,8-9,11,13-15H2,1-6H3,(H,28,32)/t20?,21?,24-/m0/s1
InChIKeyMEASILZMYPIOJG-VUNKPPBISA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.26
H-Bond Donors ≤ 51
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
(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
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
CID 121345714
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
trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide
CID 121345749
(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
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
CID 153186807
(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
CID 149244199
4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide
CID 144615350
3-[4-cyclopropyl-5-[3-(2-hydroxypropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-hydroxy-2-methylpentanal;N,2,4-trimethylaniline
CID 144615317
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 (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide?
The IUPAC name of (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) is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide.
What is the SMILES notation for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide?
The canonical SMILES for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide is Cc1ccc(NC(=O)C[C@H](OC(C)C)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide?
The InChIKey is MEASILZMYPIOJG-VUNKPPBISA-N. The full InChI is InChI=1S/C27H40N4O2/c1-16(2)11-20-13-21(14-20)26-29-30-27(31(26)22-8-9-22)24(33-17(3)4)15-25(32)28-23-10-7-18(5)12-19(23)6/h7,10,12,16-17,20-22,24H,8-9,11,13-15H2,1-6H3,(H,28,32)/t20?,21?,24-/m0/s1.
What are the key properties of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide?
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide has a molecular weight of 452.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide is sourced from PubChem (CID 121346008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).