H-Gly-tyr-pro-gly-gln-val-OH , CAS No.225779-44-2

CAS: 225779-44-2 Cat. No.: H1047378 PubChem CID: 10240159

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)CN
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• InChIKey: VTCFYKYDKDAJKZ-XHOYROJHSA-N
• INCHI: 1S/C28H41N7O9/c1-15(2)24(28(43)44)34-25(40)18(9-10-21(30)37)32-23(39)14-31-26(41)20-4-3-11-35(20)27(42)19(33-22(38)13-29)12-16-5-7-17(36)8-6-16/h5-8,15,18-20,24,36H,3-4,9-14,29H2,1-2H3,(H2,30,37)(H,31,41)(H,32,39)(H,33,38)(H,34,40)(H,43,44)/t18-,19-,20-,24-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CN
• PubChem CID: 10240159

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: Glutamine and derivatives Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Glutamine or derivatives - Valine or derivatives - Proline 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 - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Amino acid or derivatives - Primary carboxylic acid amide - Amino acid - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Primary amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Primary aliphatic amine - Amine - Organonitrogen 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: 619.700 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 16
• Exact Mass: 619.297 Da
• Monoisotopic Mass: 619.297 Da
• Topological Polar Surface Area: 263.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1060.000
• 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