LX2761 - ≥98% , CAS No.1610954-97-6

CAS: 1610954-97-6 Cat. No.: L954735 PubChem CID: 76070894

CALIDAD & PUREZA ≥98%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC1=C(C=C(C=C1)C2C(C(C(C(O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C

IUPAC Name

N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

InChIKey

BNPZTRDIESRGTC-IXYVTWBDSA-N

INCHI

1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1

Isómeros SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C

PubChem CID

76070894

Términos de entrada MeSH

LX2761;N-(1-((2-(dimethylamino)ethyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-(3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Diphenylmethanes Alpha amino acid amides Thioglycosides Toluenes Oxanes N-acyl amines Monosaccharides Monothioacetals Trialkylamines Secondary carboxylic acid amides Secondary alcohols 1,2-diols Sulfenyl compounds Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - N-acyl-alpha amino acid or derivatives - Diphenylmethane - Alpha-amino acid amide - S-glycosyl compound - Alpha-amino acid or derivatives - Toluene - N-acyl-amine - Monosaccharide - Fatty amide - Oxane - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Monothioacetal - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - 1,2-diol - Tertiary aliphatic amine - Carboxamide group - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Polyol - Carbonyl group - Alcohol - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

Propiedades químicas y físicas

• Peso molecular: 601.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 601.319 Da
• Monoisotopic Mass: 601.319 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 852.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

Preguntas frecuentes

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

The CAS Number is 1610954-97-6. InChIKey BNPZTRDIESRGTC-IXYVTWBDSA-N.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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.