Desthiazolylmethyloxycarbonyl Ritonavir - ≥98% , CAS No.176655-55-3

CAS: 176655-55-3 Cat. No.: D344974 Molecular Weight: 579.80

GRADE & PURITY ≥98%

Synonyms

34F916N28Z | A924831 | DTXSID00466763 | (2S)-N-((1S,3S,4S)-4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl)-2-(((2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl)amino)-3-methyl-butanamide | Butanamide, N-(4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)-3-me

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Desthiazolylmethyloxycarbonyl Ritonavir is a metabolite of the selective HIV-1 protease inhibitor Ritonavir.

Specifications

Synonyms

34F916N28Z | A924831 | DTXSID00466763 | (2S)-N-((1S, 3S, 4S)-4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl)-2-(((2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl)amino)-3-methyl-butanamide | Butanamide, N-(4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)-3-me

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)N)O
• 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
• InChIKey: IQKWCORIMSRQGZ-AMEOFWRWSA-N
• 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
• Isomeric SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)N)O
• Molecular Weight: 579.80
• Reaxy-Rn: 51674714
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51674714&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-carbamoyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Valine and derivatives Alpha amino acid amides Amphetamines and derivatives 2,4-disubstituted thiazoles Aralkylamines N-acyl amines Heteroaromatic compounds Ureas Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - 2,4-disubstituted 1,3-thiazole - Aralkylamine - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Benzenoid - Fatty acyl - Heteroaromatic compound - Thiazole - Azole - Urea - Secondary carboxylic acid amide - Secondary alcohol - Carbonic acid derivative - 1,2-aminoalcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: Soluble in acetone, chloroform, dichloromethane, DMSO, and Tetrahydrofuran.
• Refractive Index: n20D1.59 (Predicted)
• Boil Point(°C): 822.43° C at 760 mmHg (Predicted)
• Melt Point(°C): 73-74° C
• Molecular Weight: 579.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 579.324 Da
• Monoisotopic Mass: 579.324 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 787.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1