Kentsin - ≥97% , CAS No.56767-30-7

CAS: 56767-30-7 Cat. No.: K1306851 PubChem CID: 171541

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)N)O
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• InChIKey: OTAMFXXAGYBAQL-YXMSTPNBSA-N
• INCHI: 1S/C21H40N8O6/c1-12(30)16(23)19(33)29-11-5-8-15(29)18(32)27-13(7-4-10-26-21(24)25)17(31)28-14(20(34)35)6-2-3-9-22/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1
• Isomeric SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)N)O
• Alternate CAS: 56767-30-7
• PubChem CID: 171541
• MeSH Entry Terms: contraceptive polypeptide;contraceptive tetrapeptide;kentsin;Thr-Pro-Arg-Lys;threonyl-prolyl-arginyl-lysine

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: N-acyl-L-alpha-amino acids Proline and derivatives Alpha amino acid amides Medium-chain fatty acids N-acylpyrrolidines Pyrrolidinecarboxamides Heterocyclic fatty acids Hydroxy fatty acids Amino fatty acids N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Guanidines Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carboximidamides Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Medium-chain fatty acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Hydroxy fatty acid - Amino fatty acid - Heterocyclic fatty acid - Fatty acyl - Fatty acid - Fatty amide - N-acyl-amine - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Amino acid or derivatives - Guanidine - Carboxamide group - Amino acid - Secondary alcohol - Azacycle - Carboxylic acid - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Amine - Primary aliphatic amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic 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: 500.600 g/mol
• XLogP3: -6.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 15
• Exact Mass: 500.307 Da
• Monoisotopic Mass: 500.307 Da
• Topological Polar Surface Area: 252.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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