methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate

C29H39ClN2O4 — CID 71114721

IUPACmethyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
SMILESCOC(=O)CCC(CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C29H39ClN2O4/c1-17-6-10-23(22(30)12-17)31-24(33)15-20(9-11-25(34)35-5)27-26(19-7-8-19)28(36-32-27)21-13-18(14-21)16-29(2,3)4/h6,10,12,18-21H,7-9,11,13-16H2,1-5H3,(H,31,33)
InChIKeyKGNQYVKVBZNBOZ-UHFFFAOYSA-N
MW515.09 g/mol
LogP7.51
Rot. Bonds10

About methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate

methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate (PubChem CID 71114721) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
PubChem CID71114721
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Namemethyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
SMILESCOC(=O)CCC(CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C29H39ClN2O4/c1-17-6-10-23(22(30)12-17)31-24(33)15-20(9-11-25(34)35-5)27-26(19-7-8-19)28(36-32-27)21-13-18(14-21)16-29(2,3)4/h6,10,12,18-21H,7-9,11,13-16H2,1-5H3,(H,31,33)
InChIKeyKGNQYVKVBZNBOZ-UHFFFAOYSA-N
XLogP7.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate (CID 71114721) is methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate is COC(=O)CCC(CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1.
What is the InChIKey of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
The InChIKey is KGNQYVKVBZNBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O4/c1-17-6-10-23(22(30)12-17)31-24(33)15-20(9-11-25(34)35-5)27-26(19-7-8-19)28(36-32-27)21-13-18(14-21)16-29(2,3)4/h6,10,12,18-21H,7-9,11,13-16H2,1-5H3,(H,31,33).
What are the key properties of methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate has a molecular weight of 515.09 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate is sourced from PubChem (CID 71114721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).