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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20944073

Structure

InChI Key JLUISDDIQNPTPU-PMERELPUSA-N
Smiles O=C(O)C(N(C(=O)C(C)C)CCCCCCCCCCCCCCCCCC)CC(=O)NC1=NN(C(=O)C1)C=2C=CC=CC2
InChI
InChI=1/C35H56N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-38(34(42)28(2)3)30(35(43)44)26-32(40)36-31-27-33(41)39(37-31)29-23-20-19-21-24-29/h19-21,23-24,28,30H,4-18,22,25-27H2,1-3H3,(H,43,44)(H,36,37,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H56N4O5
Molecular Weight 612.43
AlogP 7.44
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 23.0
Polar Surface Area 119.38
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 21478-11-5
NORMAN SUSDAT
PubChem 21116505
CONTENTS