Metabolite Ritonavir metabolite M1
- Name
- Ritonavir metabolite M1
- Description
- Not Available
- Structure
- 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
- Ritonavir Ritonavir metabolite M1
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 246.454323 predictedDarkChem Lite v0.1.0 [M-H]- 233.07503 predictedDeepCCS 1.0 (2019) [M+H]+ 247.036023 predictedDarkChem Lite v0.1.0 [M+H]+ 234.89992 predictedDeepCCS 1.0 (2019) [M+Na]+ 246.886123 predictedDarkChem Lite v0.1.0 [M+Na]+ 240.50574 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9642158
- ChEMBL
- CHEMBL3544848
- ZINC
- ZINC000072131153
- PDBe Ligand
- D0R
- Predicted Properties
Property Value Source Water Solubility 0.00106 mg/mL ALOGPS logP 3.75 ALOGPS logP 4.27 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 14.28 Chemaxon pKa (Strongest Basic) 9.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.58 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 163.92 m3·mol-1 Chemaxon Polarizability 65.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon