Acetone → 4-[2-(1-{2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-piperidine-4-carbonyl)-benzoimidazol-1-yl]-butyric acid ethyl ester

HRID 1222172Notes

Reaction equation

HRID 1222172 reaction equation
[Br:52][CH2:53][CH2:54][CH2:55][C:56](=[O:57])[O:58][CH2:59][CH3:60].[C:61](=[O:62])([O-:63])[O-:64].[CH3:1][S:2]([OH:3])(=[O:4])=[O:5].[CH3:68][C:69]([CH3:70])=[O:71].[CH3:6][O:7][c:8]1[cH:9][c:10]([C:11](=[O:12])[N:13]2[CH2:14][C:15]([c:18]3[cH:19][c:20]([Cl:25])[c:21]([Cl:24])[cH:22][cH:23]3)([CH2:26][CH2:27][N:28]3[CH2:29][CH2:30][CH:31]([C:34](=[O:35])[c:36]4[n:37][c:38]5[c:39]([nH:40]4)[cH:41][cH:42][cH:43][cH:44]5)[CH2:32][CH2:33]3)[CH2:16][CH2:17]2)[cH:45][c:46]([O:50][CH3:51])[c:47]1[O:48][CH3:49].[CH3:72][CH2:73][O:74][C:75](=[O:76])[CH3:77].[K+:65].[K+:66].[OH2:67]>>[CH3:6][O:7][c:8]1[cH:9][c:10]([C:11](=[O:12])[N:13]2[CH2:14][C:15]([c:18]3[cH:19][c:20]([Cl:25])[c:21]([Cl:24])[cH:22][cH:23]3)([CH2:26][CH2:27][N:28]3[CH2:29][CH2:30][CH:31]([C:34](=[O:35])[c:36]4[n:37]([CH2:53][CH2:54][CH2:55][C:56](=[O:57])[O:58][CH2:59][CH3:60])[c:38]5[c:39]([n:40]4)[cH:41][cH:42][cH:43][cH:44]5)[CH2:32][CH2:33]3)[CH2:16][CH2:17]2)[cH:45][c:46]([O:50][CH3:51])[c:47]1[O:48][CH3:49]

Participants

9

Reactant 8

HCID 180AcetoneHCID 813Potassium Cation2×HCID 962WaterHCID 6395Methanesulfonic AcidHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 76300Ethyl 4-bromobutyrateHCID 15542679[3-{2-[4-(1H-Benzoimidazole-2-carbonyl)-piperidin-1-yl]-ethyl}-3-(3,4-dichloro-phenyl)-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone

Product 1

HCID 101472184-[2-(1-{2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-piperidine-4-carbonyl)-benzoimidazol-1-yl]-butyric acid ethyl ester

Sources & evidence

ORD record
ord-2c73f5dbd24e4284820a910861d91cb4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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