N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-4,4-DIMETHYL-3-OXO-2-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]VALERAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70885962

Structure

InChI Key VLJSFMSQZCVLRZ-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(SC2=NN=NN2C=3C=CC=CC3)C(=O)C(C)(C)C)CCCOC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC
InChI
InChI=1/C40H51ClN6O4S/c1-10-39(6,7)26-19-22-32(29(24-26)40(8,9)11-2)51-23-15-18-33(48)42-27-20-21-30(41)31(25-27)43-36(50)34(35(49)38(3,4)5)52-37-44-45-46-47(37)28-16-13-12-14-17-28/h12-14,16-17,19-22,24-25,34H,10-11,15,18,23H2,1-9H3,(H,42,48)(H,43,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H51ClN6O4S
Molecular Weight 746.34
AlogP 10.5
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 135.08
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 51599-32-7
NORMAN SUSDAT
PubChem 171056
CONTENTS