(Rac)-X77 - ≥98% , CAS No.2144491-78-9

CAS: 2144491-78-9 Cat. No.: C412593 Molecular Weight: 459.58

GRADE & PURITY ≥98%

Synonyms

CPD77

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CPD77 (MUN91789) is a potent inhibitor of SARS-​CoV-​2 main protease.

Specifications

Synonyms

CPD77

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CPD77 (MUN91789) is a potent inhibitor of SARS-\u200bCoV-\u200b2 main protease.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
• InChIKey: MUNFBYOTGGMQOS-UHFFFAOYSA-N
• INCHI: 1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
• Molecular Weight: 459.58
• Reaxy-Rn: 39367982
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39367982&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Alpha amino acids and derivatives Phenylpropanes 2-heteroaryl carboxamides Carbonylimidazoles Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Alpha-amino acid or derivatives - Phenylpropane - 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 4.6 mg/mL (10 mM)
• Sensitivity: Moisture sensitive
• Molecular Weight: 459.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 459.263 Da
• Monoisotopic Mass: 459.263 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 679.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1