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CIAP1 Ligand-Linker Conjugates 1

CAT: 0931-T17895-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17895-01Size:100 mg
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CAS Number
2357114-75-9
Target
Others, E3 Ligase Ligand-Linker Conjugate
Related Pathways
PROTAC, Others
Bioactivity
CIAP1 Ligand-Linker Conjugates 1 is composed of an IAP ligand for the E3 ubiquitin ligase and a PROTAC linker. This compound, cIAP1 Ligand-Linker Conjugates 1, is particularly useful in the development of SNIPERs[1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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