Trifluoroacetic acid → N-[m-[[N-(benzyloxycarbonyl)-3-(p-cyanophenyl)-DL-alanyl]amino]benzoyl]-beta-alanine benzyl ester
Reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[NH:11][CH:12]([CH2:13][c:14]1[cH:15][cH:16][c:17]([C:20]#[N:21])[cH:18][cH:19]1)[C:22](=[O:23])[OH:24].[CH2:32]([c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1)[O:39][C:40]([CH2:41][CH2:42][NH:43][C:44]([c:45]1[cH:46][c:47]([NH2:51])[cH:48][cH:49][cH:50]1)=[O:52])=[O:53].[F:25][C:26]([F:27])([F:28])[C:29]([OH:30])=[O:31]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[NH:11][CH:12]([CH2:13][c:14]1[cH:15][cH:16][c:17]([C:20]#[N:21])[cH:18][cH:19]1)[C:22](=[O:24])[NH:51][c:47]1[cH:46][c:45]([C:44]([NH:43][CH2:42][CH2:41][C:40]([O:39][CH2:32][c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)=[O:53])=[O:52])[cH:50][cH:49][cH:48]1Participants
4
Sources & evidence
- ORD record
- ord-9b825be7f2e446d3870fef333ba019e4
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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