Vedroprevir (USAN/INN)

Properties Image MNX_ID MNXM162087 reference keggD:D10408 formula C45H60ClN7O9S global charge 0 mol weight 910.535 InChIKey OTXAMWFYPMNDME-FQQWJMKMSA-N InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1 SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC2=CC(C3=CSC(NC(C)C)=N3)=NC3=C2C=CC(OCCN2CCOCC2)=C3Cl)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O MNX internals InChI (mnx) InChI=1/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1 SMILES (mnx) [CH3:1][CH2:7][C@@H:27]1[CH2:21][C@@:45]1([C:41](=[O:56])[OH:57])[N:51]=[C:39]([C@@H:33]1[CH2:19][C@@H:29]([O:61][C:35]2=[C:30]3[CH:8]=[CH:9][C:34]([O:60][CH2:15][CH2:12][N:52]4[CH2:10][CH2:13][O:59][CH2:14][CH2:11]4)=[C:36]([Cl:46])[C:37]3=[N:48][C:31]([C:32]3=[CH:23][S:63][C:42](=[N:47][CH:24]([CH3:2])[CH3:3])[NH:49]3)=[CH:20]2)[CH2:22][N:53]1[C:40]([C@H:38]([C:44]([CH3:4])([CH3:5])[CH3:6])[N:50]=[C:43]([OH:58])[O:62][C@H:28]1[CH2:17][C@H:25]2[CH2:16][C@H:26]2[CH2:18]1)=[O:55])[OH:54]

Parent-child relations graph

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