N-(endo-BCN-PEG2-amido-PEG3)-N-bis-(PEG3-Amino-Tri-(Propargyl-PEG2-ethoxymethyl)-methane)

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N-(endo-BCN-PEG2-amido-PEG3)-N-bis-(PEG3-Amino-Tri-(Propargyl-PEG2-ethoxymethyl)-methane)

N-(endo-BCN-PEG2-amido-PEG3)-N-bis-(PEG3-Amino-Tri-(Propargyl-PEG2-ethoxymethyl)-methane)

Catalog Number R01-0069
Category Alkynes
Molecular Formula C112H185N11O40
Molecular Weight 2325.8
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Product Introduction

N-(endo-BCN-PEG2-amido-PEG3)-N-bis-(PEG3-Amino-Tri-(Propargyl-PEG2-ethoxymethyl)-methane) is a multifunctional reagent that features a BCN moiety for strain-promoted azide-alkyne cycloaddition, facilitating bioorthogonal conjugation processes. The presence of PEG linkers in its structure enhances solubility and flexibility, making it suitable for polymer functionalization and surface modification. This compound serves as a versatile tool in labeling chemistry and bioconjugation, supporting the assembly of complex macromolecular architectures through its multiple reactive sites.

  • Chemical Information

  • Product Specification

  • Application

  • Computed Properties

Chemical Information

IUPAC Name [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[3-[2-[2-[2-[2-[bis[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propoxy]-2-[[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
SMILES C#CCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCC#C)(COCCC(=O)NCCOCCOCC#C)NC(=O)CCOCCOCCOCCN(CCOCCOCCOCCC(=O)NC(COCCC(=O)NCCOCCOCC#C)(COCCC(=O)NCCOCCOCC#C)COCCC(=O)NCCOCCOCC#C)CCOCCOCCOCCNC(=O)CCOCCOCCNC(=O)OCC1C2C1CCC#CCC2
InChI InChI=1S/C112H185N11O40/c1-7-39-134-65-74-143-54-29-114-102(125)20-48-157-92-111(93-158-49-21-103(126)115-30-55-144-75-66-135-40-8-2,94-159-50-22-104(127)116-31-56-145-76-67-136-41-9-3)121-108(131)26-46-141-72-85-154-88-82-151-62-36-123(38-64-153-84-90-156-87-81-149-60-28-113-101(124)19-45-140-71-80-150-61-35-120-110(133)163-91-100-98-17-15-13-14-16-18-99(98)100)37-63-152-83-89-155-86-73-142-47-27-109(132)122-112(95-160-51-23-105(128)117-32-57-146-77-68-137-42-10-4,96-161-52-24-106(129)118-33-58-147-78-69-138-43-11-5)97-162-53-25-107(130)119-34-59-148-79-70-139-44-12-6/h1-6,98-100H,15-97H2,(H,113,124)(H,114,125)(H,115,126)(H,116,127)(H,117,128)(H,118,129)(H,119,130)(H,120,133)(H,121,131)(H,122,132)/t98-,99+,100?
InChIKey SVXUYMHTZLRTMU-RMEDYJPJSA-N

Product Specification

Storage -20 °C

Application

Computed Properties

XLogP3 -8.2
Hydrogen Bond Donor Count 10
Hydrogen Bond Acceptor Count 41
Rotatable Bond Count 122
Exact Mass 2325.2813846 g/mol
Monoisotopic Mass 2324.2780297 g/mol
Topological Polar Surface Area 571Ų
Heavy Atom Count 163
Formal Charge 0
Complexity 3730
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

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