daclatasvir

Properties Image MNX_ID MNXM48677 reference chebi:82977 formula C40H50N8O6 global charge 0 mol weight 738.89 InChIKey FKRSSPOQAMALKA-CUPIEXAXSA-N InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)N4)C=C3)C=C2)N1)C(C)C MNX internals InChI (mnx) InChI=1/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1 SMILES (mnx) [CH3:1][CH:23]([CH3:2])[C@@H:33]([C:37]([N:47]1[CH2:19][CH2:7][CH2:9][C@H:31]1[C:35]1=[N:41][CH:21]=[C:29]([C:27]2=[CH:16][CH:12]=[C:25]([C:26]3=[CH:14][CH:18]=[C:28]([C:30]4=[CH:22][N:42]=[C:36]([C@@H:32]5[CH2:10][CH2:8][CH2:20][N:48]5[C:38]([C@H:34]([CH:24]([CH3:3])[CH3:4])[N:46]=[C:40]([OH:52])[O:54][CH3:6])=[O:50])[NH:44]4)[CH:17]=[CH:13]3)[CH:11]=[CH:15]2)[NH:43]1)=[O:49])[N:45]=[C:39]([OH:51])[O:53][CH3:5]

Parent-child relations graph

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