N-((R)-3-(Benzo[b]thiophen-3-yl)-1-(((R)-1-(((S)-1-((4-carbamoylpiperidin-4-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)piperidine-4-carboxamide , Ghrelin receptor agonist, CAS No.44251769, Ghrelin receptor agonist

CAS: 44251769 Cat. No.: N671180 Molecular Weight: 791 PubChem CID: 44251769

Synonyms

N-((R)-3-(Benzo[b]thiophen-3-yl)-1-(((R)-1-(((S)-1-((4-carbamoylpiperidin-4-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)piperidine-4-carboxamide | DB12678 | SCHEMBL19606783 | Z3025455574 | CHEMBL42

Storage

Room temperature

Specifications

Synonyms

N-((R)-3-(Benzo[b]thiophen-3-yl)-1-(((R)-1-(((S)-1-((4-carbamoylpiperidin-4-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)piperidine-4-carboxamide | DB12678 | SCHEMBL19606783 | Z3025455574 | CHEMBL42

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Ghrelin receptor agonist

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: C1CNCCC1C(=O)NC(CC2=CSC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N
• IUPAC Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
• InChIKey: KUBPNVYPKPWGRJ-LIVOIKKVSA-N
• INCHI: 1S/C43H50N8O5S/c44-42(56)43(16-20-46-21-17-43)51-41(55)34(22-27-8-2-1-3-9-27)49-39(53)35(23-29-25-47-33-12-6-4-10-31(29)33)50-40(54)36(48-38(52)28-14-18-45-19-15-28)24-30-26-57-37-13-7-5-11-32(30)37/h1-13,25-26,28,34-36,45-47H,14-24H2,(H2,44,56)(H,4
• Isomeric SMILES: C1CNCCC1C(=O)N[C@H](CC2=CSC3=CC=CC=C32)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N
• PubChem CID: 44251769
• Molecular Weight: 791

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: Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives 1-benzothiophenes Piperidinecarboxamides Substituted pyrroles Fatty amides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Dialkylamines Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hybrid peptide - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - 1-benzothiophene - Piperidinecarboxamide - Benzothiophene - Indole or derivatives - Indole - Monocyclic benzene moiety - Piperidine - Fatty acyl - Substituted pyrrole - Benzenoid - Fatty amide - Pyrrole - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Organoheterocyclic compound - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Secondary amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - 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: 791.000 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 15
• Exact Mass: 790.362 Da
• Monoisotopic Mass: 790.362 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1400.000
• 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