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CIAP1 Ligand-Linker Conjugates 1

CAT: 0013-GTR19225587-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225587-01Size:100 mg
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Description
This compound consists of a cIAP1-targeting ligand conjugated to a linker, forming a key component for constructing SNIPERs (Specific and Non-genetic IAP-dependent Protein ERasers) . It serves as a critical research tool for developing targeted protein degradation probes, applicable in both cellular and in vivo studies to investigate IAP biology and therapeutic strategies.
CAS Number
2357114-75-9
Field of Research
Pharmacology & Drug Discovery
Smiles
[H][C@]1 (CCCN1C (=O) [C@@H] (NC (=O) [C@H] (C) N (C) C (=O) OCc1ccccc1) C1CCCCC1) c1nc (cs1) C (=O) c1cccc (OCCOCCOCCOCCN) c1
Molecular Formula
C42H57N5O9S
Molecular Weight
808.0
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

benzyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CAS Number2357114-75-9
PubChem CID138696050
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
Molecular FormulaC42H57N5O9S
Molecular Weight808.0
XLogP4.6
Topological Polar Surface Area200
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count23
Heavy Atom Count57
Formal Charge0
Complexity1240
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)OCCOCCOCCOCCN)N(C)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H57N5O9S/c1-30(46(2)42(51)56-28-31-11-5-3-6-12-31)39(49)45-37(32-13-7-4-8-14-32)41(50)47-19-10-17-36(47)40-44-35(29-57-40)38(48)33-15-9-16-34(27-33)55-26-25-54-24-23-53-22-21-52-20-18-43/h3,5-6,9,11-12,15-16,27,29-30,32,36-37H,4,7-8,10,13-14,17-26,28,43H2,1-2H3,(H,45,49)/t30-,36-,37-/m0/s1
InChIKey
ZEMGKKMHCQAFCR-UOPCVZPCSA-N
Chemical Structure
2D Structure
2D structure of benzyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CAS: 2357114-75-9
CID: 138696050
Formula: C42H57N5O9S
MW: 808.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight808.0
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count23
Exact Mass807.38769959
Monoisotopic Mass807.38769959
Topological Polar Surface Area200 Ų
Heavy Atom Count57
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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