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Chemical structure of (S,R,S)-AHPC-3-methylbutanyl acetate-methanesulfonothioate-Me-C10-NH2 TFA

GC69944

(S,R,S)-AHPC-3-methylbutanyl acetate-methanesulfonothioate-Me-C10-NH2 TFA

Also known as [(3R,5S)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 3-methylsulfonylsulfanylbutan-2-yl carbonate;2,2,2-trifluoroacetic acid

(S,R,S)-AHPC-3-methylbutanyl acetate-methanesulfonothioate-Me-C10-NH2 TFA is a synthetic E3 ligase ligand-linker conjugate containing the (S,R,S)-AHPC ligand, which can be used in PROTAC research

ChemicalCAS2417370-89-7MW938.15FormulaC41H62F3N5O10S3
CAS number
2417370-89-7
Molecular weight
938.15
Formula
C41H62F3N5O10S3
InChIKey
YBJISNARARRCQK-STMTXMOVSA-N
Catalogue number
GC69944
Brand
GLPBIO
Computed properties PubChem CID 166176917 · TPSA 286 Ų · H-bond donors 4 · H-bond acceptors 17
TPSA
286 Ų
H-bond donors
4
H-bond acceptors
17
Rotatable bonds
24
Heavy atoms
62

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)CCCCCCCCCCN)OC(=O)OC(C)C(C)SS(=O)(=O)C.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 166176917), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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