Acetic Acid → 2,2-dimethylmalonic acid 5-{(4-{amino[2,2-dimethylbutoxycarbonylimino]methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxymethyl ester 2,2-dimethylpropyl ester
Reaction equation
[C:1]([OH:2])(=[O:3])[CH3:4].[CH2:75]1[O:76][CH2:77][CH2:78][CH2:79]1.[CH3:5][C:6]([CH2:7][O:8][C:9]([C:10]([C:11](=[O:12])[O:13][CH2:14][O:15][c:16]1[n:17](-[c:45]2[n:46][cH:47][cH:48][cH:49][n:50]2)[n:18][c:19]([CH:21]([c:22]2[c:23]([F:34])[c:24]([O:30][CH2:31][CH2:32][OH:33])[cH:25][c:26]([O:28][CH3:29])[cH:27]2)[NH:35][c:36]2[cH:37][cH:38][c:39]([C:42]([NH2:43])=[NH:44])[cH:40][cH:41]2)[n:20]1)([CH3:51])[CH3:52])=[O:53])([CH3:54])[CH3:55].[CH3:80][CH2:81][N:82]([CH2:83][CH3:84])[CH2:85][CH3:86].[CH3:87][C:88](=[O:89])[OH:90].[N+:56]([c:57]1[cH:58][cH:59][c:60]([O:65][C:66](=[O:61])[O:67][CH2:68][C:69]([CH2:70][CH3:71])([CH3:72])[CH3:73])[cH:62][cH:63]1)([O-:64])=[O:74]>>[CH3:5][C:6]([CH2:7][O:8][C:9]([C:10]([C:11](=[O:12])[O:13][CH2:14][O:15][c:16]1[n:17](-[c:45]2[n:46][cH:47][cH:48][cH:49][n:50]2)[n:18][c:19]([CH:21]([c:22]2[c:23]([F:34])[c:24]([O:30][CH2:31][CH2:32][OH:33])[cH:25][c:26]([O:28][CH3:29])[cH:27]2)[NH:35][c:36]2[cH:37][cH:38][c:39]([C:42]([NH2:43])=[N:44][C:66](=[O:65])[O:67][CH2:68][C:69]([CH2:70][CH3:71])([CH3:72])[CH3:73])[cH:40][cH:41]2)[n:20]1)([CH3:51])[CH3:52])=[O:53])([CH3:54])[CH3:55]Participants
6
Reactant 5
HCID 176Acetic Acid2×
HCID 8028Tetrahydrofuran
HCID 8471Triethylamine
HCID 67469959Carbonic acid 2,2-dimethylbutyl ester 4-nitrophenyl ester
HCID 866773951-O-[[5-[(4-carbamimidoylanilino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-(2,2-dimethylpropyl) 2,2-dimethylpropanedioateProduct 1
Sources & evidence
- ORD record
- ord-4bd7bc6262404f0caf51b4976a8ce3c9
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (4/10)
Reaction notes
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