Mal-PEG4-Val-Cit-PAB-PNP - ≥97% , CAS No.2112738-09-5

CAS: 2112738-09-5 Cat. No.: M596374 Molecular Weight: 871.9 PubChem CID: 129009586

GRADE & PURITY ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Mal-PEG4-Val-Cit-PAB-PNP is a cleavable ADC linker. The Val-Cit will specifically be cleaved by Cathepsin B. As this enzyme is only present in the lysosome, the ADC payload will be released only in the cell.

Specifications

Specifications & Purity

≥97%

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.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCOCCOCCOCCOCCN3C(=O)C=CC3=O
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• InChIKey: ZEPYLTPLLQQBNX-IKYOIFQTSA-N
• INCHI: 1S/C40H53N7O15/c1-27(2)36(45-33(48)15-18-57-20-22-59-24-25-60-23-21-58-19-17-46-34(49)13-14-35(46)50)38(52)44-32(4-3-16-42-39(41)53)37(51)43-29-7-5-28(6-8-29)26-61-40(54)62-31-11-9-30(10-12-31)47(55)56/h5-14,27,32,36H,3-4,15-26H2,1-2H3,(H,43,51)(H,44,52)(H,45,48)(H3,41,42,53)/t32-,36-/m0/s1
• PubChem CID: 129009586
• Molecular Weight: 871.9

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzyloxycarbonyls Nitrobenzenes Anilides Phenoxy compounds Nitroaromatic compounds N-arylamides Maleimides N-substituted carboxylic acid imides N-acyl amines Carbonic acid diesters Pyrrolines Enol esters Dicarboximides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Benzyloxycarbonyl - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Anilide - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - N-arylamide - Maleimide - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Carbonic acid diester - Monocyclic benzene moiety - Pyrroline - Enol ester - Dicarboximide - Carboxylic acid imide - Organic nitro compound - Carbonic acid derivative - C-nitro compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic hyponitrite - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by 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

• Solubility: Solubility in DMSO, DMF
• Molecular Weight: 871.900 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 30
• Exact Mass: 871.36 Da
• Monoisotopic Mass: 871.36 Da
• Topological Polar Surface Area: 298.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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