6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

C31H35ClN2O4 — CID 144615351

IUPAC6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)CC(CCC(=O)O)c2noc(C3CC(CCc4ccccc4)C3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C31H35ClN2O4/c1-19-7-13-26(25(32)15-19)33-27(35)18-23(12-14-28(36)37)30-29(22-10-11-22)31(38-34-30)24-16-21(17-24)9-8-20-5-3-2-4-6-20/h2-7,13,15,21-24H,8-12,14,16-18H2,1H3,(H,33,35)(H,36,37)
InChIKeyFPJUCDUALFAOMG-UHFFFAOYSA-N
MW535.08 g/mol
LogP7.62
Rot. Bonds12

About 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid

6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (PubChem CID 144615351) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
PubChem CID144615351
Molecular FormulaC31H35ClN2O4
Molecular Weight535.08 g/mol
Exact Mass534.23
IUPAC Name6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)CC(CCC(=O)O)c2noc(C3CC(CCc4ccccc4)C3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C31H35ClN2O4/c1-19-7-13-26(25(32)15-19)33-27(35)18-23(12-14-28(36)37)30-29(22-10-11-22)31(38-34-30)24-16-21(17-24)9-8-20-5-3-2-4-6-20/h2-7,13,15,21-24H,8-12,14,16-18H2,1H3,(H,33,35)(H,36,37)
InChIKeyFPJUCDUALFAOMG-UHFFFAOYSA-N
XLogP7.62
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.08
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
CID 176984985
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71114721
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 71134781
(4S)-6-[2-chloro-4-(hydroxymethyl)anilino]-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 121346069
methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 121346177
3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 71135573
(4S)-4-[5-[3-(2-carboxy-2-methylpropyl)cyclobutyl]-4-cyclopropyl-1,2-oxazol-3-yl]-7-(2-chloro-4-methylphenyl)-6-oxoheptanoic acid
CID 158242736
(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
(5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid
CID 121346183
7-(2-chloro-4-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)cyclohexyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
CID 157223287

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The IUPAC name of 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid (CID 144615351) is 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is Cc1ccc(NC(=O)CC(CCC(=O)O)c2noc(C3CC(CCc4ccccc4)C3)c2C2CC2)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
The InChIKey is FPJUCDUALFAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-19-7-13-26(25(32)15-19)33-27(35)18-23(12-14-28(36)37)30-29(22-10-11-22)31(38-34-30)24-16-21(17-24)9-8-20-5-3-2-4-6-20/h2-7,13,15,21-24H,8-12,14,16-18H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid?
6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid has a molecular weight of 535.08 g/mol, XLogP of 7.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid is sourced from PubChem (CID 144615351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).