1,2-Dichloroethane → N-(1-benzyl-2-hydroxyethyl)-3-[3-(4'-carbamoylbiphenyl-4-yl)-1H-pyrrol-1-yl]succinamic acid benzyl ester
Reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9]([CH2:10][CH:11]([C:12](=[O:13])[NH:14][CH:15]([CH2:16][OH:17])[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[n:25]1[cH:26][c:27](-[c:30]2[cH:31][cH:32][c:33](-[c:36]3[cH:37][cH:38][c:39]([C:42]#[N:43])[cH:40][cH:41]3)[cH:34][cH:35]2)[cH:28][cH:29]1)=[O:44].[CH2:45]([O:52][C:46](=[O:47])[CH:48]([NH2:49])[CH:50]([C:51]([O:53][CH2:54][CH2:55][CH2:56][CH3:57])=[O:58])[C:59]([NH:60][CH:61]([CH2:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1)[CH2:69][OH:70])=[O:71])[c:72]1[cH:73][cH:74][cH:75][cH:76][cH:77]1.[CH2:85]([O:86][C:87](=[O:88])[CH2:89][CH:90]([NH2:91])[C:92]([NH:93][CH:94]([CH2:95][c:96]1[cH:97][cH:98][cH:99][cH:100][cH:101]1)[CH2:102][OH:103])=[O:104])[c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1.[CH3:111][OH:112].[Cl:113][CH2:114][Cl:115].[Cl:116][CH2:117][CH2:118][Cl:119].[F:78][C:79]([F:80])([F:81])[C:82]([OH:83])=[O:84]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9]([CH2:10][CH:11]([C:12](=[O:13])[NH:14][CH:15]([CH2:16][OH:17])[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[n:25]1[cH:26][c:27](-[c:30]2[cH:31][cH:32][c:33](-[c:36]3[cH:37][cH:38][c:39]([C:42]([NH2:43])=[O:52])[cH:40][cH:41]3)[cH:34][cH:35]2)[cH:28][cH:29]1)=[O:44]Participants
8
Reactant 7
HCID 111,2-Dichloroethane
HCID 887Methanol
HCID 6344Dichloromethane
HCID 6422Trifluoroacetic acid
HCID 18341460Benzyl 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-oxobutanoate
HCID 70143613Benzyl 3-amino-4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-oxobutanoate
HCID 178451133HCID 178451133, compoundProduct 1
Sources & evidence
- ORD record
- ord-f45fcb7ebf04404e88639462b9810c72
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
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