1-[6-[[[[3-[[(CYCLOHEXYLAMINO)CARBONYL]AMINO]-5-METHYLPHENYL]AMINO]CARBONYL]AMINO]HEXYL]-3-[3-METHYL-5-[[(OCTADECYLAMINO)CARBONYL]AMINO]PHENYL]UREA

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70242879

Structure

InChI Key JUOLVQCDOPNYAH-UHFFFAOYSA-N
Smiles O=C(NC=1C=C(C=C(C1)C)NC(=O)NCCCCCCCCCCCCCCCCCC)NCCCCCCNC(=O)NC=2C=C(C=C(C2)C)NC(=O)NC3CCCCC3
InChI
InChI=1/C48H80N8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-49-45(57)53-41-32-38(2)33-42(36-41)54-46(58)50-30-25-19-20-26-31-51-47(59)55-43-34-39(3)35-44(37-43)56-48(60)52-40-27-22-21-23-28-40/h32-37,40H,4-31H2,1-3H3,(H2,49,53,57)(H2,50,54,58)(H2,51,55,59)(H2,52,56,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H80N8O4
Molecular Weight 832.63
AlogP 13.46
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 29.0
Polar Surface Area 178.48
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 97337-90-1
NORMAN SUSDAT
PubChem 3024817
CONTENTS