lufotrelvir - Moligand™ , CAS No.L611613

CAS: L611613 Cat. No.: L611613 PubChem CID: 154699467

GRADE & PURITY Moligand™

Synonyms

Lufotrelvir [WHO-DD] | EX-A4702 | LUFOTRELVIR [INN] | 4-Methoxy-N-((2S)-4-methyl-1-oxo-1-(((2S)-3-oxo-1-((3S)-2-oxopyrrolidin-3-yl)-4-(phosphonooxy)butan-2-yl)amino)pentan-2-yl)-1H-indole-2-carboxamide | Lufotrelvir | (3S)-3-{[(2S)-2-{[(4-methoxy-1H-indol

Storage

Room temperature

Specifications

Synonymes

Lufotrelvir [WHO-DD] | EX-A4702 | LUFOTRELVIR [INN] | 4-Methoxy-N-((2S)-4-methyl-1-oxo-1-(((2S)-3-oxo-1-((3S)-2-oxopyrrolidin-3-yl)-4-(phosphonooxy)butan-2-yl)amino)pentan-2-yl)-1H-indole-2-carboxamide | Lufotrelvir | (3S)-3-{[(2S)-2-{[(4-methoxy-1H-indol

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Noms et identifiants

• Sourires canoniques: COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COP(=O)(O)O)C[C@@H]1CCNC1=O)CC(C)C
• IUPAC Name: [(3S)-3-[(2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-4-methylpentanamido]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butoxy]phosphonic acid
• InChIKey: FQKALOFOWPDTED-WBAXXEDZSA-N
• INCHI: 1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
• Isomères SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
• PubChem CID: 154699467

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Indoles Pyrrole carboxamides Anisoles 2-heteroaryl carboxamides Monoalkyl phosphates Alkyl aryl ethers Substituted pyrroles Monosaccharides Pyrrolines Heteroaromatic compounds Cyclic carboximidic acids Secondary carboxylic acid amides Lactims Ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Anisole - Monoalkyl phosphate - Alkyl aryl ether - Benzenoid - Alkyl phosphate - Substituted pyrrole - Phosphoric acid ester - Organic phosphoric acid derivative - Monosaccharide - Heteroaromatic compound - Cyclic carboximidic acid - Pyrroline - Pyrrole - Lactim - Secondary carboxylic acid amide - Ketone - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 552.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 552.199 Da
• Monoisotopic Mass: 552.199 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 927.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Foire aux questions

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 should this product be stored?

Store at room temperature.

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

The CAS Number is L611613. InChIKey FQKALOFOWPDTED-WBAXXEDZSA-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.