SID 26681509 - ≥95% , CAS No.958772-66-2

CAS: 958772-66-2 Cat. No.: S275500 Molecular Weight: 539.65 PubChem CID: 16725315

GRADE & PURITY ≥95%

Synonyms

N-[(1,1-dimethylethoxy)carbonyl]-2-[[[2-[(2-ethylphenyl)amino]-2-oxoethyl]thio]carbonyl]hydrazide,L-tryptophan

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Shipped at room temperature. Store at -20°C.

Specifications

Synonyms

N-[(1, 1-dimethylethoxy)carbonyl]-2-[[[2-[(2-ethylphenyl)amino]-2-oxoethyl]thio]carbonyl]hydrazide, L-tryptophan

Specifications & Purity

≥95%

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

INHIBITOR

Note

Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768502
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768502
• Canonical Smiles: CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• InChIKey: OTIWAYTTYNFEKL-QFIPXVFZSA-N
• INCHI: 1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1
• Isomeric SMILES: CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C
• PubChem CID: 16725315
• Molecular Weight: 539.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acids and derivatives 3-alkylindoles Anilides N-arylamides Substituted pyrroles Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Carboxylic acid hydrazides Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Anilide - N-arylamide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid hydrazide - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Associated Targets(Human)

CTSL Tclin Cathepsin L1 (2 Activities)

Discover Target: CTSL

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM and in ethanol to 10 mM
• Molecular Weight: 539.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 539.22 Da
• Monoisotopic Mass: 539.22 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 835.000
• 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