CYN 154806 - ≥98% , CAS No.183658-72-2

CAS: 183658-72-2 Cat. No.: C275301 Molecular Weight: 1197.35 PubChem CID: 16133842

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent selective somatostatin receptor 2 (sst 2 ) antagonist (pIC 50 values are 8.58 (sst 2 ), 5.41 (sst 1 ), 6.07 (sst 3 ), 5.76 (sst 4 ) and 6.48 (sst 5 ) for human recombinant somatostatin receptors).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Note

This product is supplied in one (or more) pack size which is freeze dried. Therefore the contents may not be readily visible, as they can coat the bottom or walls of the vial. Please see our FAQs and information page for more details on handling. Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)C)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N)O
• IUPAC Name: (4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• InChIKey: RDTVTSXTFYXNSG-HDNDNHAUSA-N
• INCHI: 1S/C56H68N12O14S2/c1-30(69)48-56(80)66-47(54(78)62-42(49(58)73)23-33-12-18-37(71)19-13-33)29-84-83-28-46(65-51(75)43(60-31(2)70)24-32-10-16-36(17-11-32)68(81)82)55(79)63-44(25-34-14-20-38(72)21-15-34)52(76)64-45(26-35-27-59-40-8-4-3-7-39(35)40)53(77)61-41(50(74)67-48)9-5-6-22-57/h3-4,7-8,10-21,27,30,41-48,59,69,71-72H,5-6,9,22-26,28-29,57H2,1-2H3,(H2,58,73)(H,60,70)(H,61,77)(H,62,78)(H,63,79)(H,64,76)(H,65,75)(H,66,80)(H,67,74)/t30-,41+,42-,43+,44+,45-,46-,47+,48+/m1/s1
• Isomeric SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)C)C(=O)N[C@H](CC6=CC=C(C=C6)O)C(=O)N)O
• PubChem CID: 16133842
• Molecular Weight: 1197.35

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: Cyclic peptides Tyrosine and derivatives Phenylalanine and derivatives Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives 3-alkylindoles Nitrobenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Fatty amides Substituted pyrroles Acetamides Heteroaromatic compounds Organic disulfides Secondary alcohols Secondary carboxylic acid amides Lactams Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Macrolactam - Alpha-amino acid amide - 3-alkylindole - N-substituted-alpha-amino acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - Indole or derivatives - Indole - Nitrobenzene - Nitroaromatic compound - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Substituted pyrrole - Benzenoid - Acetamide - Heteroaromatic compound - Pyrrole - Organic nitro compound - Lactam - Secondary carboxylic acid amide - C-nitro compound - Organic disulfide - Carboxamide group - Secondary alcohol - Primary carboxylic acid amide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic salt - Organic zwitterion - Amine - Primary amine - Aromatic heteropolycyclic 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

• Solubility: Soluble in water
• Molecular Weight: 1197.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 19
• Exact Mass: 1196.44 Da
• Monoisotopic Mass: 1196.44 Da
• Topological Polar Surface Area: 475.000 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 2250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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