Hydrochloric Acid → 1-(2-Methylsulfinyl-5-(1H-tetrazol-1-yl)benzoyl)-3-(2-(4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidine
Reaction equation
[CH2:2]([CH3:3])[O:4][CH2:5][CH2:6][n:7]1[c:8]([N:16]2[CH2:17][CH2:18][N:19]([CH2:23][CH2:24][C:25]3([c:30]4[cH:31][cH:32][cH:33][cH:34][cH:35]4)[CH2:26][NH:27][CH2:28][CH2:29]3)[CH2:20][CH2:21][CH2:22]2)[n:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][cH:15]2.[CH2:65]([N:66]=[C:67]=[N:68][CH2:69][CH2:70][CH2:71][N:72]([CH3:73])[CH3:74])[CH3:75].[CH3:36][S:37](=[O:38])[c:39]1[c:40]([C:41](=[O:42])[OH:43])[cH:44][c:45](-[n:48]2[n:49][n:50][n:51][cH:52]2)[cH:46][cH:47]1.[CH3:85][CH2:86][O:87][C:88](=[O:89])[CH3:90].[CH:76]([N:77]([CH2:78][CH3:79])[CH:80]([CH3:81])[CH3:82])([CH3:83])[CH3:84].[Cl:91][CH2:92][Cl:93].[ClH:1].[ClH:64].[OH2:53].[OH:54][n:55]1[c:56]2[cH:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[CH2:2]([CH3:3])[O:4][CH2:5][CH2:6][n:7]1[c:8]([N:16]2[CH2:17][CH2:18][N:19]([CH2:23][CH2:24][C:25]3([c:30]4[cH:31][cH:32][cH:33][cH:34][cH:35]4)[CH2:26][N:27]([C:41]([c:40]4[c:39]([S:37]([CH3:36])=[O:38])[cH:47][cH:46][c:45](-[n:48]5[n:49][n:50][n:51][cH:52]5)[cH:44]4)=[O:42])[CH2:28][CH2:29]3)[CH2:20][CH2:21][CH2:22]2)[n:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][cH:15]2Participants
10
Reactant 9
HCID 313Hydrochloric Acid2×
HCID 962Water
HCID 6344Dichloromethane
HCID 8857Ethyl Acetate
HCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide
HCID 757711-Hydroxybenzotriazole
HCID 81531Diisopropylethylamine
HCID 184645052-Methylsulfinyl-5-(1H-tetrazol-1-yl)benzoic Acid
HCID 184646773-(2-(4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidineProduct 1
Sources & evidence
- ORD record
- ord-b82524b64c5c41829430d2e5ad9e1ec7
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaction notes
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