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CIAP1 Ligand-Linker Conjugates 5

CAT: 0931-T17893-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17893-01Size:100 mg
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CAS Number
2113688-20-1
Target
Others, E3 Ligase Ligand-Linker Conjugate
Related Pathways
Others, PROTAC
Bioactivity
CIAP1 Ligand-Linker Conjugates 5 is a chemical compound consisting of an IAP ligand that targets the E3 ubiquitin ligase, and a PROTAC linker. This compound, cIAP1 Ligand-Linker Conjugates 5, is specifically designed for the development of SNIPERs[1].
Smiles
C([C@@H](NC([C@@H](N(C(OC(C)(C)C)=O)C)C)=O)[C@H]1CCCCC1)(=O)N2[C@@](CCC2)(C3=NC(C(=O)C4=CC(OCCOCCOCCN)=CC=C4)=CS3)[H]
Molecular Formula
C37H55N5O8S
Molecular Weight
729.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cIAP1 Ligand-Linker Conjugates 5
CAS Number2113688-20-1
PubChem CID138911369
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
Molecular FormulaC37H55N5O8S
Molecular Weight729.9
XLogP4.3
Topological Polar Surface Area191
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Heavy Atom Count51
Formal Charge0
Complexity1130
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)OCCOCCOCCN)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C37H55N5O8S/c1-25(41(5)36(46)50-37(2,3)4)33(44)40-31(26-11-7-6-8-12-26)35(45)42-17-10-15-30(42)34-39-29(24-51-34)32(43)27-13-9-14-28(23-27)49-22-21-48-20-19-47-18-16-38/h9,13-14,23-26,30-31H,6-8,10-12,15-22,38H2,1-5H3,(H,40,44)/t25-,30-,31-/m0/s1
InChIKey
HWVVJBIRNRRQLC-YYXXCONNSA-N
Chemical Structure
2D Structure
2D structure of cIAP1 Ligand-Linker Conjugates 5
CAS: 2113688-20-1
CID: 138911369
Formula: C37H55N5O8S
MW: 729.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight729.9
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass729.37713490
Monoisotopic Mass729.37713490
Topological Polar Surface Area191 Ų
Heavy Atom Count51
Formal Charge0
Complexity1130
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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