L 703014 , CAS No.142638-79-7

CAS: 142638-79-7 Cat. No.: L939263 Molecular Weight: 442.600

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C1CNCCC1CCCC(=O)NCC(=O)N[C@H](CCC2=CNC3=CC=CC=C32)CC(=O)O
• IUPAC Name: (3R)-5-(1H-indol-3-yl)-3-[[2-(4-piperidin-4-ylbutanoylamino)acetyl]amino]pentanoic acid
• InChIKey: CEYGRENFNCKRRG-LJQANCHMSA-N
• INCHI: 1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32)/t19-/m1/s1
• Molecular Weight: 442.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Alpha amino acid amides Beta amino acids and derivatives 3-alkylindoles Medium-chain fatty acids Amino fatty acids Heterocyclic fatty acids Piperidines Benzenoids Substituted pyrroles N-acyl amines Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - Beta amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole or derivatives - Indole - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - N-acyl-amine - Fatty acyl - Fatty acid - Piperidine - Fatty amide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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: 442.600 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 442.258 Da
• Monoisotopic Mass: 442.258 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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