Endothelin (16-21) - ≥95% , CAS No.121377-67-1

CAS: 121377-67-1 Cat. No.: E949871 PubChem CID: 129432

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)N
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• InChIKey: NTSBFTNRWQVBCA-IVGDYKFASA-N
• INCHI: 1S/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/t21-,22-,26-,28-,29-,30-,32-,33-/m0/s1
• SMILES isoméricas: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)N
• CAS alternativo: 121377-67-1
• PubChem CID: 129432
• Termos de entrada MeSH: endothelin (16-21);ET-(16-21);His-Leu-Asp-Ile-Ile-Trp;histidyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan

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 Leucine and derivatives Isoleucine and derivatives Aspartic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides 3-alkylindoles Imidazolyl carboxylic acids and derivatives Aralkylamines Substituted pyrroles N-acyl amines Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Histidine or derivatives - Leucine or derivatives - Isoleucine or derivatives - Aspartic acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Imidazolyl carboxylic acid derivative - Aralkylamine - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Substituted pyrrole - Fatty acyl - Benzenoid - Heteroaromatic compound - Pyrrole - Azole - Imidazole - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid - Primary amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Primary aliphatic amine - Organopnictogen compound - Organonitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 795.900 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 23
• Exact Mass: 795.428 Da
• Monoisotopic Mass: 795.428 Da
• Topological Polar Surface Area: 291.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1400.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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