LCL161-phenol

Name: LCL161-phenol
CAS#: 2095244-42-9
Chemical Formula: C31H42N4O6S
Exact Mass: 598.2825
Molecular Weight: 598.759
Elemental Analysis: C, 62.19; H, 7.07; N, 9.36; O, 16.03; S, 5.35

Description: LCL-161-phenol is a functionalized IAP ligand for PROTACs.

IUPAC/Chemical Name: tert-butyl ((S)-1-(((S)-1-cyclohexyl-2-((S)-2-(4-(3-hydroxybenzoyl)thiazol-2-yl)pyrrolidin-1-yl)-2-oxoethyl)amino)-1-oxopropan-2-yl)(methyl)carbamate

InChi Key: SPXBMEKMIPOEMC-LQGLAIQGSA-N

InChi Code: InChI=1S/C31H42N4O6S/c1-19(34(5)30(40)41-31(2,3)4)27(38)33-25(20-11-7-6-8-12-20)29(39)35-16-10-15-24(35)28-32-23(18-42-28)26(37)21-13-9-14-22(36)17-21/h9,13-14,17-20,24-25,36H,6-8,10-12,15-16H2,1-5H3,(H,33,38)/t19-,24-,25-/m0/s1

SMILES Code: OC1=CC(C(C2=CSC([C@@H]3CCCN3C([C@@H](NC([C@H](C)N(C)C(OC(C)(C)C)=O)=O)C4CCCCC4)=O)=N2)=O)=CC=C1

Appearance: Solid powder