Thymoctonan , CAS No.107489-37-2

CAS: 107489-37-2 Cat. No.: T1287347 Formula: C₄₃H₆₇N₉O₁₃ Peso molecolare: 918

Storage

Room temperature

Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

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Nomi e identificatori

• Sorrisi canonici: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• InChIKey: NYJVPTKMDYSZDU-MRNVWEPHSA-N
• INCHI: 1S/C43H67N9O13/c1-24(2)19-27(45)37(58)47-29(15-16-35(54)55)40(61)50-31(22-36(56)57)38(59)46-23-34(53)52-18-10-14-33(52)42(63)48-28(13-8-9-17-44)39(60)49-30(21-26-11-6-5-7-12-26)41(62)51-32(43(64)65)20-25(3)4/h5-7,11-12,24-25,27-33H,8-10,13-23,44-45H2,1-4H3,(H,46,59)(H,47,58)(H,48,63)(H,49,60)(H,50,61)(H,51,62)(H,54,55)(H,56,57)(H,64,65)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
• Peso molecolare: 918

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: Phenylalanine and derivatives Glutamic acid and derivatives Aspartic acid and derivatives Leucine and derivatives N-acyl-L-alpha-amino acids Proline and derivatives Alpha amino acid amides Amphetamines and derivatives Tricarboxylic acids and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides N-acyl amines Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Glutamic acid or derivatives - Leucine or derivatives - Aspartic acid or derivatives - Proline or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Tricarboxylic acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic oxide - Primary amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organooxygen compound - Primary aliphatic amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 918.000 g/mol
• XLogP3: -4.500
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 29
• Exact Mass: 917.486 Da
• Monoisotopic Mass: 917.486 Da
• Topological Polar Surface Area: 359.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1660.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Domande frequenti

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