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

C27H38N2O3 — CID 121345517

IUPAC(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)C[C@@H](CCO)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C27H38N2O3/c1-16(2)11-19-13-22(14-19)27-25(20-6-7-20)26(29-32-27)21(9-10-30)15-24(31)28-23-8-5-17(3)12-18(23)4/h5,8,12,16,19-22,30H,6-7,9-11,13-15H2,1-4H3,(H,28,31)/t19?,21-,22?/m1/s1
InChIKeyKZTBJSSIDBWVPX-NJEKYYFSSA-N
MW438.61 g/mol
LogP6.20
Rot. Bonds10

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

(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (PubChem CID 121345517) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide.

Molecular Properties

Compound Name(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
PubChem CID121345517
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
SMILESCc1ccc(NC(=O)C[C@@H](CCO)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C27H38N2O3/c1-16(2)11-19-13-22(14-19)27-25(20-6-7-20)26(29-32-27)21(9-10-30)15-24(31)28-23-8-5-17(3)12-18(23)4/h5,8,12,16,19-22,30H,6-7,9-11,13-15H2,1-4H3,(H,28,31)/t19?,21-,22?/m1/s1
InChIKeyKZTBJSSIDBWVPX-NJEKYYFSSA-N
XLogP6.20
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 71134781
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
CID 121345663
3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 71135573
2-[(2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-4-(2,4-dimethylanilino)-4-oxobutyl]-1,3-thiazole-4-carboxylic acid
CID 177382007
(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid
CID 71127467
tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate
CID 71134796
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
CID 158763872
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 121345919
(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 121346104
3-[(2S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylphenyl)-4-oxopentyl]-4H-1,2-oxazol-5-one
CID 147352057
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71114721

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The IUPAC name of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide (CID 121345517) is (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-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-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The canonical SMILES for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is Cc1ccc(NC(=O)C[C@@H](CCO)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1.
What is the InChIKey of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
The InChIKey is KZTBJSSIDBWVPX-NJEKYYFSSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-16(2)11-19-13-22(14-19)27-25(20-6-7-20)26(29-32-27)21(9-10-30)15-24(31)28-23-8-5-17(3)12-18(23)4/h5,8,12,16,19-22,30H,6-7,9-11,13-15H2,1-4H3,(H,28,31)/t19?,21-,22?/m1/s1.
What are the key properties of (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide?
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide has a molecular weight of 438.61 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide is sourced from PubChem (CID 121345517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).