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Chemical structure of A 410099·1, amine

GC50466

A 410099·1, amine

Also known as tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydrochloride

A 410099·1, amine is afunctionalizedIAP ligand and can be used for the synthesis of PROTACs, such as PROTACs targeting BTK (PROTACs 4 and 5)

ChemicalCAS2374122-37-7MW620.22FormulaC32H49N5O5·HCl
CAS number
2374122-37-7
Molecular weight
620.22
Formula
C32H49N5O5·HCl
Solubility
Soluble in DMSO
InChIKey
XWVNETXEAKCZET-CZNZTGDVSA-N
Catalogue number
GC50466
Brand
GLPBIO
Computed properties PubChem CID 146018936 · TPSA 134 Ų · H-bond donors 4 · H-bond acceptors 6
TPSA
134 Ų
H-bond donors
4
H-bond acceptors
6
Rotatable bonds
9
Heavy atoms
43

SMILES C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCC4=CC=CC=C34)N)N(C)C(=O)OC(C)(C)C.Cl

Computed descriptors from PubChem (CID 146018936), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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