Metabolite N-Desmethylritonavir

Name
N-Desmethylritonavir
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 706.918
Monoisotopic: 706.297109992
Chemical Formula
C36H46N6O5S2
InChI Key
SQANVQYLDPEULW-QJANCWQKSA-N
InChI
InChI=1S/C36H46N6O5S2/c1-23(2)32(42-35(45)38-18-28-21-48-34(40-28)24(3)4)33(44)39-27(15-25-11-7-5-8-12-25)17-31(43)30(16-26-13-9-6-10-14-26)41-36(46)47-20-29-19-37-22-49-29/h5-14,19,21-24,27,30-32,43H,15-18,20H2,1-4H3,(H,39,44)(H,41,46)(H2,38,42,45)/t27-,30-,31-,32-/m0/s1
IUPAC Name
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-{[hydroxy(1,3-thiazol-5-ylmethoxy)methylidene]amino}-1,6-diphenylhexan-2-yl]-3-methyl-2-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-C-hydroxycarbonimidoyl)amino]butanimidic acid
SMILES
CC(C)[C@H](NC(O)=NCC1=CSC(=N1)C(C)C)C(O)=N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)OCC1=CN=CS1)CC1=CC=CC=C1
Reactions
Human Metabolome Database
HMDB0060896
ChemSpider
23190244
ChEMBL
CHEMBL317192
ZINC
ZINC000026824305
Predicted Properties
PropertyValueSource
Water Solubility0.00314 mg/mLALOGPS
logP4.49ALOGPS
logP7.17ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area165.04 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity191.53 m3·mol-1ChemAxon
Polarizability76.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon