Atazanavir-d18 , CAS No.1092540-52-7

CAS: 1092540-52-7 Cat. No.: A1238589 Molecular Weight: 722.97 PubChem CID: 25145277

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
• IUPAC Name: methyl N-[(2S)-4,4,4-trideuterio-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(4-pyridin-2-ylphenyl)methyl-[[(2S)-4,4,4-trideuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]amino]butan-2-yl]amino]-1-oxo-3,3-bis(trideuteriomethyl)butan-2-yl]carbamate
• InChIKey: AXRYRYVKAWYZBR-AAPVVJSESA-N
• INCHI: 1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1/i1D3,2D3,3D3,4D3,5D3,6D3
• Isomeric SMILES: [2H]C([2H])([2H])C([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])NC(=O)OC)O)NC(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• PubChem CID: 25145277
• Molecular Weight: 722.97

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 Valine 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: Valine and derivatives
• Alternative Parents: Phenylpyridines Alpha amino acid amides Phenylbutylamines Amphetamines and derivatives N-acyl amines Methylcarbamates Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - 2-phenylpyridine - Phenylbutylamine - Amphetamine or derivatives - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyridine - Methylcarbamate - Heteroaromatic compound - Carbamic acid ester - Carboxamide group - Carboxylic acid hydrazide - Secondary carboxylic acid amide - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Molecular Weight: 723.000 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 18
• Exact Mass: 722.503 Da
• Monoisotopic Mass: 722.503 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 18
• 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