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N-Boc-N-bis (PEG4-NHS ester)

CAT: 0931-T18396-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18396-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2093153-08-1
Target
Others, PROTAC Linker
Related Pathways
Others, PROTAC
Bioactivity
N-Boc-N-bis (PEG4-NHS ester) is a polyethylene glycol (PEG) -based linker used in the synthesis of PROTACs [1].
Smiles
O=C(OC(C)(C)C)N(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
Molecular Formula
C35H57N3O18
Molecular Weight
807.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Boc-N-bis(PEG4-NHS ester)
CAS Number2093153-08-1
PubChem CID126480467
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC35H57N3O18
Molecular Weight807.8
XLogP-2.2
Topological Polar Surface Area231
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count36
Heavy Atom Count56
Formal Charge0
Complexity1120
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C35H57N3O18/c1-35(2,3)54-34(45)36(10-14-48-18-22-52-26-24-50-20-16-46-12-8-32(43)55-37-28(39)4-5-29(37)40)11-15-49-19-23-53-27-25-51-21-17-47-13-9-33(44)56-38-30(41)6-7-31(38)42/h4-27H2,1-3H3
InChIKey
QJVNBGRZNBFLJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Boc-N-bis(PEG4-NHS ester)
CAS: 2093153-08-1
CID: 126480467
Formula: C35H57N3O18
MW: 807.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight807.8
XLogP3-2.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count36
Exact Mass807.36371198
Monoisotopic Mass807.36371198
Topological Polar Surface Area231 Ų
Heavy Atom Count56
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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