Water → 1-(3,4,5-Trimethoxybenzoyl)-3-(2-(4-(1-(2-ethylsulfonylethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidine

HRID 88210Notes

Reaction equation

HRID 88210 reaction equation
[C:44]([O:45][C:46]([C:47](=[O:48])[c:49]1[cH:50][cH:51][c:52]([O:53][CH3:54])[cH:55][cH:56]1)([CH:57]([C:58]([OH:59])=[O:60])[OH:61])[C:62]([OH:63])=[O:64])(=[O:65])[c:66]1[cH:67][cH:68][c:69]([O:70][CH3:71])[cH:72][cH:73]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)([CH2:19][CH2:20][N:21]3[CH2:22][CH2:23][N:24]([c:28]4[n:29][c:30]5[c:31]([nH:32]4)[cH:33][cH:34][cH:35][cH:36]5)[CH2:25][CH2:26][CH2:27]3)[CH2:11][CH2:12]2)[cH:37][c:38]([O:42][CH3:43])[c:39]1[O:40][CH3:41].[CH:88]([Li:89])([CH2:90][CH3:91])[CH3:92].[CH:93](=[CH2:94])[S:95](=[O:96])(=[O:97])[CH2:98][CH3:99].[O:100]1[CH2:101][CH2:102][CH2:103][CH2:104]1.[OH2:105].[c:74]1([C:75]2([CH2:76][CH2:77][OH:78])[CH2:79][CH2:80][NH:81][CH2:82]2)[cH:83][cH:84][cH:85][cH:86][cH:87]1>>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)([CH2:19][CH2:20][N:21]3[CH2:22][CH2:23][N:24]([c:28]4[n:29]([CH2:94][CH2:93][S:95](=[O:96])(=[O:97])[CH2:98][CH3:99])[c:30]5[c:31]([n:32]4)[cH:33][cH:34][cH:35][cH:36]5)[CH2:25][CH2:26][CH2:27]3)[CH2:11][CH2:12]2)[cH:37][c:38]([O:42][CH3:43])[c:39]1[O:40][CH3:41]

Participants

8

Reactant 7

HCID 962WaterHCID 8028TetrahydrofuranHCID 74680(Ethylsulfonyl)etheneHCID 184644781-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidineHCID 184645642-(3-Phenylpyrrolidin-3-yl)ethanolHCID 534427013-Hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl)oxybutanedioic acidHCID 178418400CID 53628100

Product 1

HCID 184648241-(3,4,5-Trimethoxybenzoyl)-3-(2-(4-(1-(2-ethylsulfonylethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidine

Sources & evidence

ORD record
ord-bb548415e81e449d84b4066985b7e9b4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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