2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-5-HYDROXY-2-(PHENYLAZO)PHENYL]HEXANAMIDE

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

Structure

InChI Key IIVBRLPTAIRAFA-UHFFFAOYSA-N
Smiles N#CC1=CC=C(C=C1)NC(=O)NC=2C=C(N=NC=3C=CC=CC3)C(=CC2O)NC(=O)C(OC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC)CCCC
InChI
InChI=1/C42H50N6O4/c1-8-11-17-38(52-37-23-20-29(41(4,5)9-2)24-32(37)42(6,7)10-3)39(50)45-33-26-36(49)35(25-34(33)48-47-31-15-13-12-14-16-31)46-40(51)44-30-21-18-28(27-43)19-22-30/h12-16,18-26,38,49H,8-11,17H2,1-7H3,(H,45,50)(H2,44,46,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H50N6O4
Molecular Weight 702.39
AlogP 11.94
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 155.18
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 93783-17-6
NORMAN SUSDAT
PubChem 3022354
CONTENTS