Lagatide , CAS No.157476-77-2

CAS: 157476-77-2 Cat. No.: L1287218 Summenformel: C₃₃H₅₈N₁₀O₉ Molekulargewicht: 738.9

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Namen und Kennungen

Kanonisches Lächeln

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2)O

IUPAC Name

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2R)-1-amino-1-oxopropan-2-yl]pentanediamide

InChIKey

WNDMGDURKQLJNM-DHCXFDNTSA-N

INCHI

1S/C33H58N10O9/c1-17(2)25(41-28(47)20-10-7-15-37-20)31(50)42-26(19(4)44)32(51)40-22(9-5-6-14-34)33(52)43-16-8-11-23(43)30(49)39-21(12-13-24(35)45)29(48)38-18(3)27(36)46/h17-23,25-26,37,44H,5-16,34H2,1-4H3,(H2,35,45)(H2,36,46)(H,38,48)(H,39,49)(H,40,51)(H,41,47)(H,42,50)/t18-,19-,20+,21+,22+,23+,25+,26+/m1/s1

Molekulargewicht

738.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Glutamine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Alanine and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Tertiary carboxylic acid amides Primary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Azacyclic compounds Dialkylamines Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Glutamine or derivatives - Valine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty acyl - Fatty amide - N-acyl-amine - Pyrrolidine - Tertiary carboxylic acid amide - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Primary carboxylic acid amide - Secondary carboxylic acid amide - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Primary aliphatic amine - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 738.900 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 21
• Exact Mass: 738.439 Da
• Monoisotopic Mass: 738.439 Da
• Topological Polar Surface Area: 310.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1300.000
• 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