Hydrochloric Acid → Ethyl 3-{[(4-{[cyclohexyl(2-methyl-5-{4-[3-(methylsulfanyl)propoxy]phenyl}furan-3-yl)methyl]amino}phenyl)carbonyl](methyl)amino}propanoate

HRID 105017Notes

Reaction equation

HRID 105017 reaction equation
[CH2:46]([N:47]=[C:48]=[N:49][CH2:50][CH2:51][CH2:52][N:53]([CH3:54])[CH3:55])[CH3:56].[CH3:36][NH:37][CH2:38][CH2:39][C:40](=[O:41])[O:42][CH2:43][CH3:44].[CH3:68][N:69]([CH3:70])[CH:71]=[O:72].[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[CH3:79][CH2:80][N:81]([CH2:82][CH3:83])[CH2:84][CH3:85].[CH:1]1([CH:7]([c:8]2[c:9]([CH3:25])[o:10][c:11](-[c:13]3[cH:14][cH:15][c:16]([O:19][CH2:20][CH2:21][CH2:22][S:23][CH3:24])[cH:17][cH:18]3)[cH:12]2)[NH:26][c:27]2[cH:28][cH:29][c:30]([C:31](=[O:32])[OH:33])[cH:34][cH:35]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[ClH:45].[OH2:57].[OH:58][c:59]1[c:60]2[n:61][n:62][nH:63][c:64]2[cH:65][cH:66][cH:67]1>>[CH:1]1([CH:7]([c:8]2[c:9]([CH3:25])[o:10][c:11](-[c:13]3[cH:14][cH:15][c:16]([O:19][CH2:20][CH2:21][CH2:22][S:23][CH3:24])[cH:17][cH:18]3)[cH:12]2)[NH:26][c:27]2[cH:28][cH:29][c:30]([C:31](=[O:32])[N:37]([CH3:36])[CH2:38][CH2:39][C:40](=[O:41])[O:42][CH2:43][CH3:44])[cH:34][cH:35]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 541480Ethyl 3-(methylamino)propanoateHCID 685079194-{[Cyclohexyl(2-methyl-5-{4-[3-(methylsulfanyl)propoxy]phenyl}furan-3-yl)methyl]amino}benzoic acidHCID 178418300HCID 178418300, compound

Product 1

HCID 68514082Ethyl 3-{[(4-{[cyclohexyl(2-methyl-5-{4-[3-(methylsulfanyl)propoxy]phenyl}furan-3-yl)methyl]amino}phenyl)carbonyl](methyl)amino}propanoate

Sources & evidence

ORD record
ord-112a297b862c4d0bbd7e0130218ac733
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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