Metabolite (2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-6-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide
- Name
- (2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-6-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 686.854
Monoisotopic: 686.379183354 - Chemical Formula
- C38H50N6O6
- InChI Key
- VEVTYHWFAKZKCL-VICGCSEUSA-N
- InChI
- InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-26-18-27(45)15-13-25(26)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30+,31+,32+,33-/m1/s1
- IUPAC Name
- (2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-6-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide
- SMILES
- CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CC(O)CC[C@@H]2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1
- Reactions
- Saquinavir (2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-6-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 247.951 predictedDeepCCS 1.0 (2019) [M+H]+ 249.6747 predictedDeepCCS 1.0 (2019) [M+Na]+ 256.00366 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00907 mg/mL ALOGPS logP 3.36 ALOGPS logP 1.77 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 13.56 Chemaxon pKa (Strongest Basic) 8.35 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 186.98 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 188.34 m3·mol-1 Chemaxon Polarizability 74.73 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon