Relamorelin (USAN/INN)

Properties Image MNX_ID MNXM160813 reference keggD:D10660 formula C43H50N8O5S global charge 0 mol weight 790.991 InChIKey IPMQOGDSJZQLFX-BIBZJUPHSA-N InChI InChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1 SMILES NC(=O)C1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CSC3=C2C=CC=C3)NC(=O)C2CCCNC2)CCNCC1 MNX internals InChI (mnx) InChI=1/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:9]=[C:27]([CH2:21][C@@H:34]([C:41](=[N:51][C:43]2([C:42](=[NH:44])[OH:56])[CH2:16][CH2:19][NH:45][CH2:20][CH2:17]2)[OH:55])[N:49]=[C:39]([C@@H:35]([CH2:22][C:29]2=[CH:25][NH:47][C:33]3=[CH:14][CH:6]=[CH:4][CH:12]=[C:31]23)[N:50]=[C:40]([C@@H:36]([CH2:23][C:30]2=[CH:26][S:57][C:37]3=[CH:15][CH:7]=[CH:5][CH:13]=[C:32]23)[N:48]=[C:38]([CH:28]2[CH2:11][CH2:8][CH2:18][NH:46][CH2:24]2)[OH:52])[OH:54])[OH:53])[CH:10]=[CH:3]1

Parent-child relations graph

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