E3 Ligand-Linker Conjugate 8 , CAS No.1957235-74-3

CAS: 1957235-74-3 Cat. No.: E1042682 Formula: C₂₁H₂₆N₄O₈ Peso molecolare: 462.500

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCOCCOCCN

IUPAC Name

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

InChIKey

YNVIHPPEIRQPOL-UHFFFAOYSA-N

INCHI

1S/C21H26N4O8/c22-6-8-31-10-11-32-9-7-23-17(27)12-33-15-3-1-2-13-18(15)21(30)25(20(13)29)14-4-5-16(26)24-19(14)28/h1-3,14H,4-12,22H2,(H,23,27)(H,24,26,28)

Peso molecolare

462.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Isoindoles Piperidinediones Delta lactams Alkyl aryl ethers N-substituted carboxylic acid imides N-acyl amines Benzenoids N-unsubstituted carboxylic acid imides Dicarboximides Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Isoindole - Piperidinedione - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Carboxamide group - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 462.500 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 462.175 Da
• Monoisotopic Mass: 462.175 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 761.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1