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Tri (Amino-PEG5-amide) -amine

CAT: 0931-T17160-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17160-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2055013-52-8
Target
Others, PROTAC Linker
Related Pathways
Others, PROTAC
Bioactivity
Tri (Amino-PEG5-amide) -amine is a polyethylene glycol (PEG) derivative used as a PEG-based proteolysis targeting chimera (PROTAC) linker to aid in the synthesis of PROTACs[1].
Smiles
O=C(NCCN(CCNC(=O)CCOCCOCCOCCOCCOCCN)CCNC(=O)CCOCCOCCOCCOCCOCCN)CCOCCOCCOCCOCCOCCN
Molecular Formula
C45H93N7O18
Molecular Weight
1020.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tri(Amino-PEG5-amide)-amine
CAS Number2055013-52-8
PubChem CID86276364
IUPAC Name3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[bis[2-[3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]amino]ethyl]propanamide
Molecular FormulaC45H93N7O18
Molecular Weight1020.3
XLogP-7
Topological Polar Surface Area307
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count60
Heavy Atom Count70
Formal Charge0
Complexity974
SMILES
C(COCCOCCOCCOCCOCCN)C(=O)NCCN(CCNC(=O)CCOCCOCCOCCOCCOCCN)CCNC(=O)CCOCCOCCOCCOCCOCCN
InChI
InChI=1S/C45H93N7O18/c46-4-16-59-22-28-65-34-40-68-37-31-62-25-19-56-13-1-43(53)49-7-10-52(11-8-50-44(54)2-14-57-20-26-63-32-38-69-41-35-66-29-23-60-17-5-47)12-9-51-45(55)3-15-58-21-27-64-33-39-70-42-36-67-30-24-61-18-6-48/h1-42,46-48H2,(H,49,53)(H,50,54)(H,51,55)
InChIKey
CMUGXZWNMJJZQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tri(Amino-PEG5-amide)-amine
CAS: 2055013-52-8
CID: 86276364
Formula: C45H93N7O18
MW: 1020.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1020.3
XLogP3-7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count60
Exact Mass1019.65770914
Monoisotopic Mass1019.65770914
Topological Polar Surface Area307 Ų
Heavy Atom Count70
Formal Charge0
Complexity974
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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