Ammonium → Ethyl 3-{[(4-{[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)-5-(methylsulfanyl)pentyl]amino}phenyl)carbonyl]amino}propanoate

HRID 317162Notes

Reaction equation

HRID 317162 reaction equation
[CH2:31]([CH3:32])[O:33][C:34]([CH2:35][CH2:36][NH2:37])=[O:38].[CH2:51]([N:52]=[C:53]=[N:54][CH2:55][CH2:56][CH2:57][N:58]([CH3:59])[CH3:60])[CH3:61].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([c:8]([CH3:28])[c:9]([CH:11]([CH2:12][CH2:13][CH2:14][CH2:15][S:16][CH3:17])[NH:18][c:19]3[cH:20][cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]3)[o:10]2)[cH:29]1.[CH3:64][N:65]([CH3:66])[CH:67]=[O:68].[CH3:69][CH2:70][N:71]([CH2:72][CH3:73])[CH2:74][CH3:75].[Cl-:62].[ClH:30].[ClH:50].[NH4+:63].[OH2:39].[OH:40][n:41]1[c:42]2[cH:43][cH:44][cH:45][cH:46][c:47]2[n:48][n:49]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([c:8]([CH3:28])[c:9]([CH:11]([CH2:12][CH2:13][CH2:14][CH2:15][S:16][CH3:17])[NH:18][c:19]3[cH:20][cH:21][c:22]([C:23](=[O:25])[NH:37][CH2:36][CH2:35][C:34]([O:33][CH2:31][CH3:32])=[O:38])[cH:26][cH:27]3)[o:10]2)[cH:29]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 419889Ethyl 3-aminopropanoateHCID 667778094-{[1-(5-Methoxy-3-methyl-1-benzofuran-2-yl)-5-(methylsulfanyl)pentyl]amino}benzoic acid

Product 1

HCID 66778034Ethyl 3-{[(4-{[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)-5-(methylsulfanyl)pentyl]amino}phenyl)carbonyl]amino}propanoate

Sources & evidence

ORD record
ord-f96435e8d60e4cc1a304d86a2f84a1df
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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