4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid

C28H38N2O4 — CID 71134781

IUPAC4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C28H38N2O4/c1-16(2)11-19-13-22(14-19)28-26(20-6-7-20)27(30-34-28)21(8-10-25(32)33)15-24(31)29-23-9-5-17(3)12-18(23)4/h5,9,12,16,19-22H,6-8,10-11,13-15H2,1-4H3,(H,29,31)(H,32,33)
InChIKeySIVDWNZYNLPWNE-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.69
Rot. Bonds11

About 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid

4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid (PubChem CID 71134781) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
PubChem CID71134781
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C28H38N2O4/c1-16(2)11-19-13-22(14-19)28-26(20-6-7-20)27(30-34-28)21(8-10-25(32)33)15-24(31)29-23-9-5-17(3)12-18(23)4/h5,9,12,16,19-22H,6-8,10-11,13-15H2,1-4H3,(H,29,31)(H,32,33)
InChIKeySIVDWNZYNLPWNE-UHFFFAOYSA-N
XLogP6.69
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345517
(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
6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 144615351
(4S)-4-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 121346104
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 71134795
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
CID 158763872
7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 157223287
tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate
CID 71134796
(3R)-3-[[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]methyl]-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 121345919

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
The IUPAC name of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid (CID 71134781) is 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
The canonical SMILES for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid is Cc1ccc(NC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
The InChIKey is SIVDWNZYNLPWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-16(2)11-19-13-22(14-19)28-26(20-6-7-20)27(30-34-28)21(8-10-25(32)33)15-24(31)29-23-9-5-17(3)12-18(23)4/h5,9,12,16,19-22H,6-8,10-11,13-15H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid?
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid has a molecular weight of 466.62 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 71134781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).