Pyroglutamyl-phenylalanyl-prolinamide , CAS No.34783-35-2

CAS: 34783-35-2 Cat. No.: P968599 Molecular Weight: 372.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• InChIKey: ZETOYWKJNIJFCR-KKUMJFAQSA-N
• INCHI: 1S/C19H24N4O4/c20-17(25)15-7-4-10-23(15)19(27)14(11-12-5-2-1-3-6-12)22-18(26)13-8-9-16(24)21-13/h1-3,5-6,13-15H,4,7-11H2,(H2,20,25)(H,21,24)(H,22,26)/t13-,14-,15-/m0/s1
• Molecular Weight: 372.400

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: Proline and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Pyrrolidine-2-ones Tertiary carboxylic acid amides Secondary carboxylic acid amides Primary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Lactam - Primary carboxylic acid amide - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organopnictogen compound - Aromatic 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: 372.400 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 372.18 Da
• Monoisotopic Mass: 372.18 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 603.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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