Thymocartin - ≥95% , CAS No.85466-18-8

CAS: 85466-18-8 Cat. No.: T1041399 Molecular Weight: 516.600

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• InChIKey: COIXXKVZEXZCLU-YXWQFLTLSA-N
• INCHI: 1S/C21H40N8O7/c1-11(2)16(20(35)36)29-19(34)14(10-15(30)31)28-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)/t12-,13-,14-,16-/m0/s1
• Molecular Weight: 516.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Aspartic acid and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Methyl-branched fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxylic acids Carbonyl compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - Aspartic acid or derivatives - Valine 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 - Methyl-branched fatty acid - Branched fatty acid - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Secondary carboxylic acid amide - Amino acid - Guanidine - Carboxamide group - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Carboximidamide - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Primary amine - Organooxygen compound - Primary aliphatic amine - Organonitrogen compound - Aliphatic acyclic 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

Chemical and Physical Properties

• Molecular Weight: 516.600 g/mol
• XLogP3: -7.400
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 18
• Exact Mass: 516.302 Da
• Monoisotopic Mass: 516.302 Da
• Topological Polar Surface Area: 278.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 786.000
• 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