N-(3-(((4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)AMINO)CARBONYL)PHENYL)-N2-(2-METHYLPROPIONYL)-N2-OCTADECYL-L-ASPARAGINE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30233546

Structure

InChI Key AMBHRCZUHVVLOU-DHUJRADRSA-N
Smiles CCCCCCCCCCCCCCCCCCN(C(CC(=O)Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(Cl)cc1Cl)C(=O)O)C(=O)C(C)C
InChI
InChI=1S/C42H58Cl3N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-49(41(54)29(2)3)35(42(55)56)27-37(51)46-32-22-20-21-30(24-32)40(53)47-36-28-38(52)50(48-36)39-33(44)25-31(43)26-34(39)45/h20-22,24-26,29,35H,4-19,23,27-28H2,1-3H3,(H,46,51)(H,55,56)(H,47,48,53)/t35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H58Cl3N5O6
Molecular Weight 833.35
AlogP 11.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 25.0
Polar Surface Area 151.97
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 84559-83-1
NORMAN SUSDAT
PubChem 56842514
ChemSpider 21164236.0
CONTENTS