Saquinavir (mesylate) (Standard) , CAS No.149845-06-7

CAS: 149845-06-7 Cat. No.: S1421197 Molecular Weight: 766.95

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Saquinavir (mesylate) (Standard) is the analytical standard of Saquinavir (mesylate). This product is intended for research and analytical applications. Saquinavir Mesylate (Ro 31-8959/003) is an HIV protease inhibitor used in retrovirus research.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;methanesulfonic acid
• InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
• INCHI: 1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1
• Isomeric SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O
• WGK Germany: 3
• Alternate CAS: 127779-20-8(free)
• Molecular Weight: 766.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxamides
• Alternative Parents: Phenylbutylamines Amphetamines and derivatives Pyridinecarboxylic acids and derivatives Piperidinecarboxamides 2-heteroaryl carboxamides Aralkylamines Sulfonyls Organosulfonic acids Alkanesulfonic acids Methanesulfonates Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Not available
• Substituents: Quinoline-2-carboxamide - Phenylbutylamine - Amphetamine or derivatives - 2-piperidinecarboxamide - Piperidinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Aralkylamine - Monocyclic benzene moiety - Piperidine - Pyridine - Benzenoid - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Methanesulfonate - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Alcohol - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.
• External Descriptors: organic molecular entity

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y