Hydrochloric Acid → ethyl 3-({[4-({cyclohexyl[2-ethyl-5-(tetrahydro-2H-thiopyran-4-yl)thiophen-3-yl]methyl}amino)phenyl]carbonyl}amino)propanoate

HRID 205450Notes

Reaction equation

HRID 205450 reaction equation
[CH2:52]([N:53]=[C:54]=[N:55][CH2:56][CH2:57][CH2:58][N:59]([CH3:60])[CH3:61])[CH3:62].[CH3:64][N:65]([CH3:66])[CH:67]=[O:68].[CH3:69][CH2:70][N:71]([CH2:72][CH3:73])[CH2:74][CH3:75].[CH:1]1([CH:7]([c:8]2[c:9]([CH2:19][CH3:20])[s:10][c:11]([CH:13]3[CH2:14][CH2:15][S:16][CH2:17][CH2:18]3)[cH:12]2)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[ClH:31].[ClH:51].[ClH:63].[NH2:32][CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39].[OH2:40].[OH:41][n:42]1[c:43]2[cH:44][cH:45][cH:46][cH:47][c:48]2[n:49][n:50]1>>[CH:1]1([CH:7]([c:8]2[c:9]([CH2:19][CH3:20])[s:10][c:11]([CH:13]3[CH2:14][CH2:15][S:16][CH2:17][CH2:18]3)[cH:12]2)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[NH:32][CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39])[cH:29][cH:30]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid3×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 419889Ethyl 3-aminopropanoateHCID 685134514-({cyclohexyl[2-ethyl-5-(tetrahydro-2H-thiopyran-4-yl)thiophen-3-yl]methyl}amino)benzoic acid

Product 1

HCID 68509099ethyl 3-({[4-({cyclohexyl[2-ethyl-5-(tetrahydro-2H-thiopyran-4-yl)thiophen-3-yl]methyl}amino)phenyl]carbonyl}amino)propanoate

Sources & evidence

ORD record
ord-fece5939fa4f4ff7831e79040b0bd4db
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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