(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

Properties Image MNX_ID MNXM172239 reference chebi:130979 formula C36H44N4O4S global charge 0 mol weight 628.839 InChIKey SKERTIUSAUMDEU-RUOSAMTMSA-N InChI InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-23-28-21-30(34(42)37-29-15-18-39(24-29)22-26-10-7-6-8-11-26)38-33(32(28)31(40)16-19-41)27-13-9-12-25(20-27)14-17-36(4,5)43/h6-13,20-21,29,31,41,43H,15-16,18-19,22-24H2,1-5H3,(H,37,42)/t29-,31+,45?/m1/s1 SMILES CC(C)(O)C#CC1=CC(C2=C3C(=CC(C(=O)N[C@@H]4CCN(CC5=CC=CC=C5)C4)=N2)CN(S(=O)C(C)(C)C)[C@H]3CCO)=CC=C1 MNX internals InChI (mnx) InChI=1/C36H44N4O4S/c1-35(2,3)45(44)40-23-28-21-30(34(42)37-29-15-18-39(24-29)22-26-10-7-6-8-11-26)38-33(32(28)31(40)16-19-41)27-13-9-12-25(20-27)14-17-36(4,5)43/h6-13,20-21,29,31,41,43H,15-16,18-19,22-24H2,1-5H3,(H,37,42)/t29-,31+,45?/m1/s1 SMILES (mnx) [CH3:1][C:35]([CH3:2])([CH3:3])[S:45]([N:40]1[CH2:23][C:28]2=[CH:21][C:30]([C:34]([NH:37][C@@H:29]3[CH2:15][CH2:18][N:39]([CH2:22][C:26]4=[CH:10][CH:7]=[CH:6][CH:8]=[CH:11]4)[CH2:24]3)=[O:42])=[N:38][C:33]([C:27]3=[CH:13][CH:9]=[CH:12][C:25]([C:14]#[C:17][C:36]([CH3:4])([CH3:5])[OH:43])=[CH:20]3)=[C:32]2[C@@H:31]1[CH2:16][CH2:19][OH:41])=[O:44]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0