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Thalidomide-azetidine-C-PIP-C-boc

CAT: 0013-GTR19234578-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234578-01Size:50 mg
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Description
Thalidomide-azetidine-C-PIP-C-boc is a CRBN E3 ligase ligand-linker conjugate used as a key intermediate in PROTAC synthesis. It enables the targeted degradation of proteins in biochemical and cellular research, facilitating studies in oncology, immunology, and drug discovery.
CAS Number
2589699-87-4
Field of Research
Cell Biology, Musculoskeletal & Connective Tissue Research; Pharmacology & Drug Discovery, Pharmacology & Drug Discovery
Smiles
O=C1C=2C (C (=O) N1C3C (=O) NC (=O) CC3) =CC=C (C2) N4CC (CN5CCN (CC (OC (C) (C) C) =O) CC5) C4
Molecular Formula
C27H35N5O6
Molecular Weight
525.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

E3 Ligase Ligand-linker Conjugate 79
CAS Number2589699-87-4
PubChem CID165371577
IUPAC Nametert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetate
Molecular FormulaC27H35N5O6
Molecular Weight525.6
XLogP1
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity981
SMILES
CC(C)(C)OC(=O)CN1CCN(CC1)CC2CN(C2)C3=CC4=C(C=C3)C(=O)N(C4=O)C5CCC(=O)NC5=O
InChI
InChI=1S/C27H35N5O6/c1-27(2,3)38-23(34)16-30-10-8-29(9-11-30)13-17-14-31(15-17)18-4-5-19-20(12-18)26(37)32(25(19)36)21-6-7-22(33)28-24(21)35/h4-5,12,17,21H,6-11,13-16H2,1-3H3,(H,28,33,35)
InChIKey
AOGDFEGBFCPWQV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E3 Ligase Ligand-linker Conjugate 79
CAS: 2589699-87-4
CID: 165371577
Formula: C27H35N5O6
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass525.25873385
Monoisotopic Mass525.25873385
Topological Polar Surface Area120 Ų
Heavy Atom Count38
Formal Charge0
Complexity981
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T87513-01Thalidomide-azetidine-C-PIP-C-boc
HY-161206Thalidomide-Pip-C-Pip-O-C-boc
T86183-01Deoxy-thalidomide-Pip-C-PIP-boc
HY-161198Thalidomide-azetidine-pyrrolidine-C-piperidine-C-boc
HY-161205Thalidomide-PIP- (R) C-pyrrolidine-boc
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HY-161186Thalidomide-piperidine-C-azetidine-C2-O-C-boc
HY-161203Thalidomide-azetidine-piperazine-C2-O-C-boc
T209985-01Thalidomide-Pip-N-boc
HY-W998240Thalidomide-azetidine-C-OH

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