Water → (1-{2-[5-(7-{2-[2-(2-Methoxycarbonylamino-3-methyl-butyryl)-2-aza-bicyclo[2.2.1]hept-3-yl]-3H-benzoimidazol-5-yl}-9-oxo-9H-fluoren-2-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
Reaction equation
[CH3:1][O:2][C:3]([NH:4][CH:5]([CH:6]([CH3:7])[CH3:8])[C:9](=[O:10])[N:11]1[CH:12]([c:16]2[nH:17][c:18](-[c:21]3[cH:22][c:23]4[c:31]([cH:32][cH:33]3)-[c:30]3[c:25]([cH:26][c:27](-[c:34]5[cH:35][c:36]6[c:37]([n:38][c:39]([CH:41]7[N:42]([C:48]([CH:49]([CH:50]([CH3:51])[CH3:52])[NH:53][C:54](=[O:55])[O:56][CH3:57])=[O:58])[CH:43]8[CH2:44][CH2:45][CH:46]7[CH2:47]8)[nH:40]6)[cH:59][cH:60]5)[cH:28][cH:29]3)[C:24]4([F:61])[F:62])[cH:19][n:20]2)[CH2:13][CH2:14][CH2:15]1)=[O:63].[CH3:71][C:72]#[N:73].[F:64][C:65]([F:66])([F:68])[C:69](=[O:67])[OH:70].[OH2:74]>>[CH3:1][O:2][C:3]([NH:4][CH:5]([CH:6]([CH3:7])[CH3:8])[C:9](=[O:10])[N:11]1[CH:12]([c:16]2[nH:17][c:18](-[c:21]3[cH:22][c:23]4[c:31]([cH:32][cH:33]3)-[c:30]3[c:25]([cH:26][c:27](-[c:34]5[cH:35][c:36]6[c:37]([n:38][c:39]([CH:41]7[N:42]([C:48]([CH:49]([CH:50]([CH3:51])[CH3:52])[NH:53][C:54](=[O:55])[O:56][CH3:57])=[O:58])[CH:43]8[CH2:44][CH2:45][CH:46]7[CH2:47]8)[nH:40]6)[cH:59][cH:60]5)[cH:28][cH:29]3)[C:24]4=[O:67])[cH:19][n:20]2)[CH2:13][CH2:14][CH2:15]1)=[O:63]Participants
5
Reactant 4
HCID 962Water
HCID 6342Acetonitrile
HCID 6422Trifluoroacetic acid
HCID 66620162(1-{2-[5-(9,9-Difluoro-7-{2-[2-(2-methoxycarbonylamino-3-methyl-butyryl)-2-aza-bicyclo[2.2.1]hept-3-yl]-3H-benzoimidazol-5-yl]-9H-fluoren-2-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl esterProduct 1
Sources & evidence
- ORD record
- ord-5560eb7cf7074078bd90908945b12328
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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