Hydrochloric Acid → Methyl 3-[[4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate

HRID 1113666Notes

Reaction equation

HRID 1113666 reaction equation
[CH3:48][CH2:49][N:50]=[C:51]=[N:52][CH2:53][CH2:54][CH2:55][N:56]([CH3:57])[CH3:58].[CH3:60][O:61][C:62]([CH:63]([CH2:64][NH2:65])[OH:66])=[O:67].[CH3:83][CH2:84][O:85][C:86](=[O:87])[CH3:88].[CH:1]1([c:7]2[cH:8][cH:9][c:10]([CH:13]([c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[OH:20])[cH:21][cH:22]3)[NH:23][C:24](=[O:25])[NH:26][c:27]3[cH:28][cH:29][c:30]([S:33][C:34]([F:35])([F:36])[F:37])[cH:31][cH:32]3)[cH:11][cH:12]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[CH:68]([N:69]([CH:70]([CH3:71])[CH3:72])[CH2:73][CH3:74])([CH3:75])[CH3:76].[ClH:59].[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:82].[OH:38][n:39]1[c:40]2[n:41][cH:42][cH:43][cH:44][c:45]2[n:46][n:47]1>>[CH:1]1([c:7]2[cH:8][cH:9][c:10]([CH:13]([c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:65][CH2:64][CH:63]([C:62]([O:61][CH3:60])=[O:67])[OH:66])[cH:21][cH:22]3)[NH:23][C:24](=[O:25])[NH:26][c:27]3[cH:28][cH:29][c:30]([S:33][C:34]([F:35])([F:36])[F:37])[cH:31][cH:32]3)[cH:11][cH:12]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 81531DiisopropylethylamineHCID 181649HOAtHCID 11105589Methyl 3-amino-2-hydroxypropanoateHCID 223111524-[1-(4-Cyclohexylphenyl)-3-(4-trifluoromethylsulfanylphenyl)ureidomethyl]benzoic acid

Product 1

HCID 67483229Methyl 3-[[4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate

Sources & evidence

ORD record
ord-d52e8a8bb6814f2ca9b81980f288f278
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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