L-Histidyl-L-prolinamide dihydrobromide - ≥97% , CAS No.59760-04-2

CAS: 59760-04-2 Cat. No.: L1248280 PubChem CID: 13469005

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: C1CC(N(C1)C(=O)C(CC2=CN=CN2)N)C(=O)N.Br.Br
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide;dihydrobromide
• InChIKey: VEUXRROWTMGTCK-CDEWPDHBSA-N
• INCHI: 1S/C11H17N5O2.2BrH/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17;;/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15);2*1H/t8-,9-;;/m0../s1
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)N.Br.Br
• Alternate CAS: 59760-04-2
• PubChem CID: 13469005

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Histidine and derivatives Proline and derivatives Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines Aralkylamines Tertiary carboxylic acid amides Heteroaromatic compounds Imidazoles Primary carboxylic acid amides Azacyclic compounds Hydrobromides Organic oxides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Histidine or derivatives - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Aralkylamine - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Amine - Hydrobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 413.110 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 412.988 Da
• Monoisotopic Mass: 410.991 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

XLogP3