Ac-WEHD-AFC - ≥98% , CAS No.210344-99-3

CAS: 210344-99-3 Cat. No.: A1275338 Formule: C₃₈H₃₇F₃N₈O₁₁ Poids moléculaire: 838.74 PubChem CID: 25108578

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(=O)O)C(=O)NC4=CC5=C(C=C4)C(=CC(=O)O5)C(F)(F)F
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: NEGOLAGPKZGIKJ-DZUOILHNSA-N
• INCHI: 1S/C38H37F3N8O11/c1-18(50)45-27(10-19-15-43-25-5-3-2-4-22(19)25)36(58)47-26(8-9-31(51)52)34(56)48-28(11-21-16-42-17-44-21)37(59)49-29(14-32(53)54)35(57)46-20-6-7-23-24(38(39,40)41)13-33(55)60-30(23)12-20/h2-7,12-13,15-17,26-29,43H,8-11,14H2,1H3,(H,42,44)(H,45,50)(H,46,57)(H,47,58)(H,48,56)(H,49,59)(H,51,52)(H,53,54)/t26-,27-,28-,29-/m0/s1
• Isomères SMILES: CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC(=O)O)C(=O)NC4=CC5=C(C=C4)C(=CC(=O)O5)C(F)(F)F
• PubChem CID: 25108578
• Poids moléculaire: 838.74

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Histidine and derivatives Glutamic acid and derivatives Aspartic acid and derivatives N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Alpha amino acid amides Coumarins and derivatives 1-benzopyrans 3-alkylindoles N-arylamides Imidazolyl carboxylic acids and derivatives Pyranones and derivatives Substituted pyrroles Benzenoids Dicarboxylic acids and derivatives N-acyl amines Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Carboxylic acids Azacyclic compounds Oxacyclic compounds Organic oxides Carbonyl compounds Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Histidine or derivatives - Glutamic acid or derivatives - Aspartic acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - Coumarin - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - 3-alkylindole - 1-benzopyran - Benzopyran - Indole - Indole or derivatives - N-arylamide - Imidazolyl carboxylic acid derivative - Pyranone - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Pyran - Substituted pyrrole - Benzenoid - Azole - Pyrrole - Acetamide - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid - Organonitrogen compound - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: 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: 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

Propriétés chimiques et physiques

• Poids moléculaire: 838.700 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 18
• Exact Mass: 838.253 Da
• Monoisotopic Mass: 838.253 Da
• Topological Polar Surface Area: 291.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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