Ammonium → Ethyl 3-{[(4-{[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino}phenyl)carbonyl]amino}propanoate

HRID 1221091Notes

Reaction equation

HRID 1221091 reaction equation
[CH2:1]([CH3:2])[CH:3]([CH:4]([c:5]1[s:6][c:7]2[c:8]([c:9]1[CH3:10])[cH:11][cH:12][cH:13][cH:14]2)[NH:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[cH:23][cH:24]1)[CH2:25][CH3:26].[CH2:28]([CH3:29])[O:30][C:31]([CH2:32][CH2:33][NH2:34])=[O:35].[CH2:48]([N:49]=[C:50]=[N:51][CH2:52][CH2:53][CH2:54][N:55]([CH3:56])[CH3:57])[CH3:58].[CH3:61][N:62]([CH3:63])[CH:64]=[O:65].[CH3:66][CH2:67][N:68]([CH2:69][CH3:70])[CH2:71][CH3:72].[Cl-:59].[ClH:27].[ClH:47].[NH4+:60].[OH2:36].[OH:37][n:38]1[c:39]2[cH:40][cH:41][cH:42][cH:43][c:44]2[n:45][n:46]1>>[CH2:1]([CH3:2])[CH:3]([CH:4]([c:5]1[s:6][c:7]2[c:8]([c:9]1[CH3:10])[cH:11][cH:12][cH:13][cH:14]2)[NH:15][c:16]1[cH:17][cH:18][c:19]([C:20](=[O:22])[NH:34][CH2:33][CH2:32][C:31]([O:30][CH2:28][CH3:29])=[O:35])[cH:23][cH:24]1)[CH2:25][CH3:26]

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 419889Ethyl 3-aminopropanoateHCID 667776494-{[2-Ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino}benzoic acid

Product 1

HCID 66777526Ethyl 3-{[(4-{[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino}phenyl)carbonyl]amino}propanoate

Sources & evidence

ORD record
ord-8ba6e1d1a00e44bea4b2a617c0d42c1d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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