1,3-BIS[3-[[[[(3,5-DIMETHYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO]OXY]CARBONYL]AMINO]-P-TOLYL]-1,3-DIAZETIDINE-2,4-DIONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90967537

Structure

InChI Key DGVAZNMIYQGJJV-UHFFFAOYSA-N
Smiles O=C(ON=C1C=C(C(=O)C(=C1)C)C)NC2=CC(=CC=C2C)N3C(=O)N(C3=O)C4=CC=C(C(=C4)NC(=O)ON=C5C=C(C(=O)C(=C5)C)C)C
InChI
InChI=1/C34H30N6O8/c1-17-7-9-25(15-27(17)35-31(43)47-37-23-11-19(3)29(41)20(4)12-23)39-33(45)40(34(39)46)26-10-8-18(2)28(16-26)36-32(44)48-38-24-13-21(5)30(42)22(6)14-24/h7-16H,1-6H3,(H,35,43)(H,36,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H30N6O8
Molecular Weight 650.21
AlogP 6.66
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 183.12
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 53034-92-7
NORMAN SUSDAT
CONTENTS