4-[[4-(BENZOYLBUTYLAMINO)PHENYL]AZO]-N-[5-[[[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]ACETYL]AMINO]-2-CHLOROPHENYL]-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key FMSDZGFVUUORTH-UHFFFAOYSA-N
Smiles O=C(NC1=CC(=CC=C1Cl)NC(=O)COC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)C=3C=C(N=NC4=CC=C(C=C4)N(C(=O)C=5C=CC=CC5)CCCC)C=6C=CC=CC6C3O
InChI
InChI=1/C52H56ClN5O5/c1-8-11-29-58(50(62)34-17-13-12-14-18-34)38-25-22-36(23-26-38)56-57-44-32-41(48(60)40-20-16-15-19-39(40)44)49(61)55-45-31-37(24-27-43(45)53)54-47(59)33-63-46-28-21-35(51(4,5)9-2)30-42(46)52(6,7)10-3/h12-28,30-32,60H,8-11,29,33H2,1-7H3,(H,54,59)(H,55,61)

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H56ClN5O5
Molecular Weight 865.4
AlogP 14.74
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 17.0
Polar Surface Area 139.67
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 84696-89-9
NORMAN SUSDAT
CONTENTS