MPro N3 - ≥98%(HPLC) , CAS No.884650-98-0

CAS: 884650-98-0 Cat. No.: M287009 分子式: C₃₅H₄₈N₆O₈ 分子量: 680.79 PubChem CID: 6323191

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(5-Methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-4-(phenylmethoxy)-2-buten-1-yl]-L-leucinamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

N-[(5-Methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-4-(phenylmethoxy)-2-buten-1-yl]-L-leucinamide

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Coronavirus main protease (Mpro) inhibitor (respective IC50values are 2.7, 4 and 8.8 μM for MHV-A29, HCoV-229E and FOPV replicationin vitro). Inhibits viral cell infection in an MHV plaque reduction assay. Also inhibits SARS-CoV-2 viral cell entry in a pl

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

• カノニカル・スマイル: CC1=CC(=NO1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=CC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• InChIKey: IDBWWEGDLCFCTD-VNEMRZQUSA-N
• INCHI: 1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
• 異性体SMILES: CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C/C(=O)OCC3=CC=CC=C3
• PubChem CID: 6323191
• 分子量: 680.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Leucine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Benzyloxycarbonyls 2-heteroaryl carboxamides Fatty acid esters Pyrrolidine-2-ones N-acyl amines Isoxazoles Heteroaromatic compounds Enoate esters Lactams Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Leucine or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - 2-heteroaryl carboxamide - Fatty acid ester - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Pyrrolidone - 2-pyrrolidone - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Isoxazole - Heteroaromatic compound - Pyrrolidine - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: tripeptide - pyrrolidin-2-ones - isoxazoles

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 34.04, Max Conc. mM: 50
• 分子量: 680.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 18
• Exact Mass: 680.353 Da
• Monoisotopic Mass: 680.353 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 884650-98-0, the molecular formula is C??H??N?O?, and the molecular weight is 680.79 g/mol. InChIKey IDBWWEGDLCFCTD-VNEMRZQUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.