Pyroglutamyllysyltryptophylalanylproline - ≥95% , CAS No.30505-63-6

CAS: 30505-63-6 Cat. No.: P985125 PubChem CID: 5748613

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCCN)NC(=O)C4CCC(=O)N4
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• InChIKey: NINBLKUXZROFMZ-KELSAIANSA-N
• INCHI: 1S/C30H41N7O7/c1-17(29(42)37-14-6-10-24(37)30(43)44)33-28(41)23(15-18-16-32-20-8-3-2-7-19(18)20)36-26(39)21(9-4-5-13-31)35-27(40)22-11-12-25(38)34-22/h2-3,7-8,16-17,21-24,32H,4-6,9-15,31H2,1H3,(H,33,41)(H,34,38)(H,35,40)(H,36,39)(H,43,44)/t17-,21-,22-,23-,24-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCC(=O)N4
• Alternate CAS: 30505-63-6
• PubChem CID: 5748613
• MeSH Entry Terms: BPP-5a peptide, Bothrops jararaca;pyroGlu-Lys-Trp-Ala-Pro;pyroglutamyl-lysyl-tryptophyl-alanyl-proline

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 Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles Pyrrolidinecarboxamides N-acylpyrrolidines Pyrrolidine carboxylic acids Substituted pyrroles Benzenoids N-acyl amines Pyrrolidine-2-ones Heteroaromatic compounds Tertiary carboxylic acid amides Lactams Amino acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Substituted pyrrole - Benzenoid - 2-pyrrolidone - Pyrrolidone - Fatty acyl - Fatty amide - N-acyl-amine - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Lactam - Amino acid - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Hydrocarbon derivative - Amine - Primary aliphatic amine - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Primary amine - Organonitrogen compound - Aromatic heteropolycyclic 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: 611.700 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 611.307 Da
• Monoisotopic Mass: 611.307 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1090.000
• 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