PF-07321332 - Moligand™, ≥99% , CAS No.2628280-40-8

CAS: 2628280-40-8 Cat. No.: P406646 Fórmula: C₂₃H₃₂F₃N₅O₄ Peso molecular: 499.53 Número CE: 881-018-3 PubChem CID: 155903259

GRADE & PURITY Moligand™, ≥99%

Synonyms

BDBM496902 | 2628280-40-8 | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | SCHEMBL24108848 | (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

BDBM496902 | 2628280-40-8 | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | SCHEMBL24108848 | (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin

Especificações e pureza

Moligand™, ≥99%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥99%

Propriedades do produto

• Contagem HBD: 3
• Ligação rotativa: 7

Nomes e identificadores

• Pubchem Sid: 504773696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773696
• Sorrisos canónicos: CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
• INCHI: 1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
• SMILES isoméricas: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C
• PubChem CID: 155903259
• Peso molecular: 499.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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-acyl-alpha amino acids and derivatives
• Alternative Parents: Valine and derivatives Alpha amino acid amides Piperidinecarboxamides N-acylpiperidines N-acylpyrrolidines Tertiary carboxylic acid amides Pyrrolines Cyclic carboximidic acids Lactims Propargyl-type 1,3-dipolar organic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Piperidinecarboxamide - 2-piperidinecarboxamide - N-acyl-piperidine - N-acylpyrrolidine - Piperidine - Cyclic carboximidic acid - Tertiary carboxylic acid amide - Pyrroline - Pyrrolidine - Lactim - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl 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

Alvos associados (humanos)

HEK-293T (167025 Activities)

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Alvos associados (não humanos)

Vero (26788 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Middle East respiratory syndrome-related coronavirus (220 Activities)

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SARS-CoV-2 (38078 Activities)

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SARS-CoV (424 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO
• Peso molecular: 499.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 499.241 Da
• Monoisotopic Mass: 499.241 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 964.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

Referências

1. Fenglun Zhao, Zheng Xiang, Junping Han, Jie Pan, Yuchen Qu, Kai Fan, Zhiqiang Wu, Delai Xu, Yunli Yu, Zhu Shen, Cunjin Su.  (2023)  Simultaneous quantification of nirmatrelvir/ritonavir in human serum by LC–HRMS.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:37839266] [10.1016/j.jpba.2023.115796]

2. Zong-liang Xu, Cheng-jian Li, Xian Qian, Hu Duan, Jin Zhou, Qian-qian Zhang, Xin Dong, Liang Zhao.  (2024)  A validated LC-MS/MS method for determination of six Anti-SARS-CoV-2 drugs in plasma and its application for a pharmacokinetic study in rats.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:38341953] [10.1016/j.jchromb.2024.124038]

3. Ma Zhiyuan, Bai Mengru, Shen Shuying, Zhou Junshan, Dong Rong, Zhang Jiangjun, Weng Yayun, Li Li, Li Yongchen, Liu Dan, Yan Wei, Lin Nengming, Xia Jianmei.  (2025)  Real-world Plasma Exposure of Nirmatrelvir/Ritonavir in Chinese Hospitalized Patients With COVID-19: A Multicenter Retrospective Study.  THERAPEUTIC DRUG MONITORING,      [PMID:39882748] [10.1097/FTD.0000000000001305]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). 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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 2628280-40-8, the molecular formula is C23H32F3N5O4, and the molecular weight is 499.53 g/mol. InChIKey LIENCHBZNNMNKG-OJFNHCPVSA-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.