Metabolite Ritonavir metabolite M1

Name
Ritonavir metabolite M1
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
34F916N28Z
CAS number
Not Available
Weight
Average: 579.796
Monoisotopic: 579.324311021
Chemical Formula
C32H45N5O3S
InChI Key
IQKWCORIMSRQGZ-AMEOFWRWSA-N
InChI
InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
IUPAC Name
(2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamide
SMILES
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](N)CC1=CC=CC=C1)CC1=CC=CC=C1
Reactions
ChemSpider
9642158
ChEMBL
CHEMBL3544848
ZINC
ZINC000072131153
PDBe Ligand
D0R
Predicted Properties
PropertyValueSource
Water Solubility0.00106 mg/mLALOGPS
logP3.75ALOGPS
logP4.27ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)9.16ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.58 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity163.92 m3·mol-1ChemAxon
Polarizability65.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon