1026701-90-5

Basic information

• Product Name: C₂₂H₂₉N₃O₃S₂
• Synonyms: C₂₂H₂₉N₃O₃S₂
• CAS NO: 1026701-90-5
• Molecular Weight: 447.623
• Mol File: 1026701-90-5.mol
• Article Data: 4

Chemical Properties

• CAS DataBase Reference: C₂₂H₂₉N₃O₃S₂(CAS DataBase Reference)
• NIST Chemistry Reference: C₂₂H₂₉N₃O₃S₂(1026701-90-5)
• EPA Substance Registry System: C₂₂H₂₉N₃O₃S₂(1026701-90-5)

Safety Data

• Hazardous Substances Data: 1026701-90-5(Hazardous Substances Data)

Upstream product

• 98760-08-8 (1-oxiranyl-2-phenylethyl)carbamic acid tert-butyl ester 
• 34985-37-0 (S)-2-methylbutylamine 
• 1026701-65-4 N-[(1S,2R)-2-hydroxy-3-[((2S)-2-methylbutyl)amino]-1-(phenylmethyl)propyl]-carbamic acid 1,1-dimethylethyl ester 
• 1026701-54-1 tert-butyl ((2S,3R)-3-hydroxy-4-(N-((2S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 

Downstream Products

• 918295-03-1 (3R)-N-[(1S,2R)-3-[(6-benzothiazolylsulfonyl)[(2S)-2-methylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-hydroxy-pentanamide 
• 1026701-35-8 N-[(1S,2R)-3-[(6-benzothiazolylsulfonyl)[(2S)-2-methylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-1-cyclopropane-1,1-dicarboxamide 
• 1066866-82-7 (R)-methyl 3-((((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamoyl)oxy)butanoate 
• 1066866-84-9 2-(2,2,2-trifluoroacetamido)ethyl ((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1066866-79-2 2-(2,2-dichloroacetamido)ethyl ((2S,3R)-3-Hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1066866-77-0 (R)-5-oxohexan-2-yl ((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1386394-62-2 2-((tert-butoxycarbonyl)amino)ethyl ((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1386394-63-3 (R)-methyl 3-((((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamoyl)oxy)-2-methylpropanoate 
• 1386394-64-4 2-(2-oxoimidazolidin-1-yl)ethyl ((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1386394-65-5 2-(2-oxooxazolidin-3-yl)ethyl ((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1066866-86-1 (R)-2-oxotetrahydrofuran-3-yl ((2S,3R)-3-hydroxy-4-(N-((S)-2-methylbutyl)benzo[d]thiazole-6-sulfonamido)-1-phenylbutan-2-yl)carbamate 
• 1386394-76-8 C₂₈H₃₆N₄O₆S₂ 
• 1066865-55-1 C₃₀H₃₄FN₃O₄S₂ 
• 1066865-58-4 (2S)-2-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino]-1-(phenylmethyl)propyl]-propanamide 

Relevant articles and documents

Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance

Summary The rapid evolution of HIV under selective drug pressure has led to multidrug resistant (MDR) strains that evade standard therapies. We designed highly potent HIV-1 protease inhibitors (PIs) using the substrate envelope model, which confines inhib

Additivity in the analysis and design of HIV protease inhibitors

We explore the applicability of an additive treatment of substituent effects to the analysis and design of HIV protease inhibitors. Affinity data for a set of inhibitors with a common chemical framework were analyzed to provide estimates of the free energy contribution of each chemical substituent. These estimates were then used to design new inhibitors whose high affinities were confirmed by synthesis and experimental testing. Derivations of additive models by least-squares and ridge-regression methods were found to yield statistically similar results. The additivity approach was also compared with standard molecular descriptor-based QSAR; the latter was not found to provide superior predictions. Crystallographic studies of HIV protease-inhibitor complexes help explain the perhaps surprisingly high degree of substituent additivity in this system, and allow some of the additivity coefficients to be rationalized on a structural basis.