Acetic Acid → 3-[2-[1-[[2-(5-Bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

HRID 111134Notes

Reaction equation

HRID 111134 reaction equation
[Br:1][c:2]1[cH:3][n:4][c:5](-[c:8]2[n:9]([CH3:48])[c:10]3[cH:11][c:12]([C:22](=[O:23])[NH:24][C:25]4([c:29]5[n:30][c:31]6[c:32]([n:33]5[CH3:34])[cH:35][c:36]([CH:39]=[CH:40][C:41](=[O:42])[O:43][CH2:44][CH2:45][CH2:46][CH3:47])[cH:37][cH:38]6)[CH2:26][CH2:27][CH2:28]4)[cH:13][cH:14][c:15]3[c:16]2[CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[n:6][cH:7]1.[CH2:57]1[O:58][CH2:59][CH2:60][CH2:61]1.[CH3:49][OH:50].[CH3:53][C:54](=[O:55])[OH:56].[Na+:52].[OH-:51]>>[Br:1][c:2]1[cH:3][n:4][c:5](-[c:8]2[n:9]([CH3:48])[c:10]3[cH:11][c:12]([C:22](=[O:23])[NH:24][C:25]4([c:29]5[n:30][c:31]6[c:32]([n:33]5[CH3:34])[cH:35][c:36]([CH:39]=[CH:40][C:41](=[O:42])[OH:43])[cH:37][cH:38]6)[CH2:26][CH2:27][CH2:28]4)[cH:13][cH:14][c:15]3[c:16]2[CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[n:6][cH:7]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 887MethanolHCID 923Sodium ionHCID 961HydroxideHCID 8028TetrahydrofuranHCID 123528366HCID 123528366, compound

Product 1

HCID 668358323-[2-[1-[[2-(5-Bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

Sources & evidence

ORD record
ord-938392cff9f74e638c37d15f63c8c226
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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