tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate

C30H41ClN2O4 — CID 71134796

IUPACtert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate
SMILESCc1ccc(NC(=O)CC(CC(=O)OC(C)(C)C)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C30H41ClN2O4/c1-17(2)11-19-13-22(14-19)29-27(20-8-9-20)28(33-37-29)21(16-26(35)36-30(4,5)6)15-25(34)32-24-10-7-18(3)12-23(24)31/h7,10,12,17,19-22H,8-9,11,13-16H2,1-6H3,(H,32,34)
InChIKeyFAEQVJLIYIONRP-UHFFFAOYSA-N
MW529.12 g/mol
LogP7.90
Rot. Bonds10

About tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate

tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate (PubChem CID 71134796) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate
PubChem CID71134796
Molecular FormulaC30H41ClN2O4
Molecular Weight529.12 g/mol
Exact Mass528.28
IUPAC Nametert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate
SMILESCc1ccc(NC(=O)CC(CC(=O)OC(C)(C)C)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(Cl)c1
InChIInChI=1S/C30H41ClN2O4/c1-17(2)11-19-13-22(14-19)29-27(20-8-9-20)28(33-37-29)21(16-26(35)36-30(4,5)6)15-25(34)32-24-10-7-18(3)12-23(24)31/h7,10,12,17,19-22H,8-9,11,13-16H2,1-6H3,(H,32,34)
InChIKeyFAEQVJLIYIONRP-UHFFFAOYSA-N
XLogP7.90
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-5-(2-chloro-5-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoic acid
CID 71127467
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71114721
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345517
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
(3S)-N-(2-chloro-4-methylphenyl)-3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxooctanamide
CID 176984985
6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate
CID 71127388
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 71134781
tert-butyl (3R)-5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-5-oxopentanoate
CID 121345404
(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)-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
6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2-phenylethyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 144615351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate (CID 71134796) is tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate is Cc1ccc(NC(=O)CC(CC(=O)OC(C)(C)C)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate?
The InChIKey is FAEQVJLIYIONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-17(2)11-19-13-22(14-19)29-27(20-8-9-20)28(33-37-29)21(16-26(35)36-30(4,5)6)15-25(34)32-24-10-7-18(3)12-23(24)31/h7,10,12,17,19-22H,8-9,11,13-16H2,1-6H3,(H,32,34).
What are the key properties of tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate?
tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate has a molecular weight of 529.12 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chloro-4-methylanilino)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-5-oxopentanoate is sourced from PubChem (CID 71134796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).