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CIAP1 Ligand-Linker Conjugates 3

CAT: 0931-T17894-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17894-01Size:100 mg
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CAS Number
2222354-20-1
Target
Others, E3 Ligase Ligand-Linker Conjugate
Related Pathways
PROTAC, Others
Bioactivity
CIAP1 Ligand-Linker Conjugates 3 are chemical compounds comprising an IAP ligand designed specifically for the E3 ubiquitin ligase and a PROTAC linker. These conjugates, denoted as cIAP1 Ligand-Linker Conjugates 3, find utility in the design of SNIPERs, short for Specific and Non-genetic IAP-dependent Protein Erasers [1].
Smiles
C([C@@H](NC([C@@H](N(C(OC(C)(C)C)=O)C)C)=O)C1CCCCC1)(=O)N2[C@@](CCC2)(C3=NC(C(=O)C4=CC(OCCOCCOCCOCC(O)=O)=CC=C4)=CS3)[H]
Molecular Formula
C39H56N4O11S
Molecular Weight
788.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cIAP1 Ligand-Linker Conjugates 3
CAS Number2222354-20-1
PubChem CID138911370
IUPAC Name2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
Molecular FormulaC39H56N4O11S
Molecular Weight788.9
XLogP4.7
Topological Polar Surface Area211
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Heavy Atom Count55
Formal Charge0
Complexity1260
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)OCCOCCOCCOCC(=O)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C39H56N4O11S/c1-26(42(5)38(49)54-39(2,3)4)35(47)41-33(27-11-7-6-8-12-27)37(48)43-16-10-15-31(43)36-40-30(25-55-36)34(46)28-13-9-14-29(23-28)53-22-21-51-18-17-50-19-20-52-24-32(44)45/h9,13-14,23,25-27,31,33H,6-8,10-12,15-22,24H2,1-5H3,(H,41,47)(H,44,45)/t26-,31-,33-/m0/s1
InChIKey
WAPVQKADLXUREQ-CTVJOPNHSA-N
Chemical Structure
2D Structure
2D structure of cIAP1 Ligand-Linker Conjugates 3
CAS: 2222354-20-1
CID: 138911370
Formula: C39H56N4O11S
MW: 788.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight788.9
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Exact Mass788.36662979
Monoisotopic Mass788.36662979
Topological Polar Surface Area211 Ų
Heavy Atom Count55
Formal Charge0
Complexity1260
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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