Metabolite Ritonavir metabolite M11

Name
Ritonavir metabolite M11
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
65L8ALZ6FJ
CAS number
Not Available
Weight
Average: 581.726
Monoisotopic: 581.267190073
Chemical Formula
C30H39N5O5S
InChI Key
UVQJGJZZUNOHCX-MNUOIFNESA-N
InChI
InChI=1S/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1
IUPAC Name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-[(methylcarbamoyl)amino]butanamido]-1,6-diphenylhexan-2-yl]carbamate
SMILES
CNC(=O)N[[email protected]@H](C(C)C)C(=O)N[[email protected]](C[[email protected]](O)[[email protected]](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
Reactions
ChemSpider
31045987
ChEMBL
CHEMBL3544831
ZINC
ZINC000072131129
Predicted Properties
PropertyValueSource
Water Solubility0.0015 mg/mLALOGPS
logP2.36ALOGPS
logP3.17ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.71ChemAxon
pKa (Strongest Basic)2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.68 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity156.75 m3·mol-1ChemAxon
Polarizability61.05 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon