2-[ACETYL(4-DODECYLPHENYL)AMINO]-4-[[4-METHOXY-3-[[3-(4-METHOXYPHENYL)-1,3-DIOXOPROPYL]AMINO]PHENYL]AMINO]-4-OXOBUTYRIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00938278

Structure

InChI Key JNRIODYOJBONQO-UHFFFAOYSA-N
Smiles O=C(O)C(N(C(=O)C)C1=CC=C(C=C1)CCCCCCCCCCCC)CC(=O)NC2=CC=C(OC)C(=C2)NC(=O)CC(=O)C3=CC=C(OC)C=C3
InChI
InChI=1/C41H53N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-30-16-21-33(22-17-30)44(29(2)45)36(41(49)50)27-39(47)42-32-20-25-38(52-4)35(26-32)43-40(48)28-37(46)31-18-23-34(51-3)24-19-31/h16-26,36H,5-15,27-28H2,1-4H3,(H,42,47)(H,43,48)(H,49,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H53N3O8
Molecular Weight 715.38
AlogP 9.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 23.0
Polar Surface Area 158.32
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 17304-65-3
NORMAN SUSDAT
PubChem 86542
CONTENTS