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CMP98

CAT: 0931-T39750Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T39750Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2244684-50-0
Target
PROTACs
Related Pathways
PROTAC
Bioactivity
CMP98, a proteolysis targeting chimera (PROTAC), exhibits a lack of VHL degradation efficacy. It can function as a negative control compound in comparison to CM11. CMP98 comprises two von Hippel-Lindau ligands operating within their active domains.
Smiles
C([C@@H](NC(COCCOCCOCCOCCOCCOCC(N[C@H](C(=O)N1[C@H](C(NCC2=CC=C(C=C2)C3=C(C)N=CS3)=O)C[C@H](O)C1)[C@](C)(C)C)=O)=O)[C@@](C)(C)C)(=O)N4[C@H](C(NCC5=CC=C(C=C5)C6=C(C)N=CS6)=O)C[C@H](O)C4
Molecular Formula
C58H82N8O14S2
Molecular Weight
1179.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4S)-4-Hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2244684-50-0
PubChem CID134160243
IUPAC Name(2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC58H82N8O14S2
Molecular Weight1179.5
XLogP3.6
Topological Polar Surface Area335
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count33
Heavy Atom Count82
Formal Charge0
Complexity1870
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)O
InChI
InChI=1S/C58H82N8O14S2/c1-37-49(81-35-61-37)41-13-9-39(10-14-41)29-59-53(71)45-27-43(67)31-65(45)55(73)51(57(3,4)5)63-47(69)33-79-25-23-77-21-19-75-17-18-76-20-22-78-24-26-80-34-48(70)64-52(58(6,7)8)56(74)66-32-44(68)28-46(66)54(72)60-30-40-11-15-42(16-12-40)50-38(2)62-36-82-50/h9-16,35-36,43-46,51-52,67-68H,17-34H2,1-8H3,(H,59,71)(H,60,72)(H,63,69)(H,64,70)/t43-,44-,45-,46-,51+,52+/m0/s1
InChIKey
WGJCHHJGGFCCRS-NFXWONMQSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S)-4-Hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2244684-50-0
CID: 134160243
Formula: C58H82N8O14S2
MW: 1179.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1179.5
XLogP33.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count33
Exact Mass1178.53919167
Monoisotopic Mass1178.53919167
Topological Polar Surface Area335 Ų
Heavy Atom Count82
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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