N-DBCO-N-bis(PEG2-NHS ester) - ≥98% , CAS No.2128735-29-3

CAS: 2128735-29-3 Cat. No.: N596404 Molecular Weight: 818.8 PubChem CID: 129627657

GRADE & PURITY ≥98%

Synonyms

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate | AKOS040743661 | N-DBCO-N-bis(P

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

N-DBCO-N-bis(PEG2-NHS ester) is a PEG derivative which contains two PEG2-NHS ester groups and a DBCO group. The DBCO group allows for the compound to undergo copper-free Click Chemistry reactions. The NHS esters can be used to label the primary amines (-NH2) of proteins, amine-modified oligonucleotides, and other amine-containing molecules. The hydrophilic PEG linker increases the water solubility properties of the compound.

Specifications

Synonyms

(2, 5-dioxopyrrolidin-1-yl) 3-[2-[2-[[4-(2-azatricyclo[10.4.0.04, 9]hexadeca-1(16), 4, 6, 8, 12, 14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-[2-[3-(2, 5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate | AKOS040743661 | N-DBCO-N-bis(P

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)ON2C(=O)CCC2=O)C(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
• InChIKey: KUJNKGPVOIXRHI-UHFFFAOYSA-N
• INCHI: 1S/C41H46N4O14/c46-34(11-12-35(47)43-29-32-7-2-1-5-30(32)9-10-31-6-3-4-8-33(31)43)42(19-23-56-27-25-54-21-17-40(52)58-44-36(48)13-14-37(44)49)20-24-57-28-26-55-22-18-41(53)59-45-38(50)15-16-39(45)51/h1-8H,11-29H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)ON2C(=O)CCC2=O)C(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
• Alternate CAS: 2128735-29-3
• PubChem CID: 129627657
• Molecular Weight: 818.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Pyrrolidine-2-ones Dicarboxylic acids and derivatives Benzenoids Tertiary carboxylic acid amides Dicarboximides Lactams Carboxylic acid salts Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Dicarboximide - Lactam - Carboxylic acid salt - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 818.800 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 25
• Exact Mass: 818.301 Da
• Monoisotopic Mass: 818.301 Da
• Topological Polar Surface Area: 205.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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