Hydrochloric Acid → 1-(2-Methylsulfonyl-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.[CH2:75]([N:76]=[C:77]=[N:78][CH2:79][CH2:80][CH2:81][N:82]([CH3:83])[CH3:84])[CH3:85].[CH3:36][S:37](=[O:38])(=[O:39])[c:40]1[c:41]([C:42](=[O:43])[OH:44])[cH:45][c:46](-[n:49]2[n:50][n:51][n:52][cH:53]2)[cH:47][cH:48]1.[CH3:86][CH2:87][O:88][C:89](=[O:90])[CH3:91].[CH:65]([N:66]([CH2:67][CH3:68])[CH:69]([CH3:70])[CH3:71])([CH3:72])[CH3:73].[Cl:92][CH2:93][Cl:94].[ClH:1].[ClH:74].[OH2:54].[OH:55][n:56]1[c:57]2[cH:58][cH:59][cH:60][cH:61][c:62]2[n:63][n:64]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:42]([c:41]4[c:40]([S:37]([CH3:36])(=[O:38])=[O:39])[cH:48][cH:47][c:46](-[n:49]5[n:50][n:51][n:52][cH:53]5)[cH:45]4)=[O:43])[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 184646773-(2-(4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepan-1-yl)ethyl)-3-phenylpyrrolidine
HCID 184648652-Methylsulfonyl-5-(1H-tetrazol-1-yl)benzoic AcidProduct 1
Sources & evidence
- ORD record
- ord-0b895004b9de43429736dda121f09a04
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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