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

HRID 145648Notes

Reaction equation

HRID 145648 reaction equation
[CH2:48]([N:49]=[C:50]=[N:51][CH2:52][CH2:53][CH2:54][N:55]([CH3:56])[CH3:57])[CH3:58].[CH3:27][NH:28][CH2:29][CH2:30][C:31](=[O:32])[O:33][CH2:34][CH3:35].[CH3:61][N:62]([CH3:63])[CH:64]=[O:65].[CH3:66][CH2:67][N:68]([CH2:69][CH3:70])[CH2:71][CH3:72].[CH:1]1([CH:6]([c:7]2[s:8][c:9]3[c:10]([c:11]2[CH3:12])[cH:13][cH:14][cH:15][cH:16]3)[NH:17][c:18]2[cH:19][cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[Cl-:59].[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>>[CH:1]1([CH:6]([c:7]2[s:8][c:9]3[c:10]([c:11]2[CH3:12])[cH:13][cH:14][cH:15][cH:16]3)[NH:17][c:18]2[cH:19][cH:20][c:21]([C:22](=[O:23])[N:28]([CH3:27])[CH2:29][CH2:30][C:31](=[O:32])[O:33][CH2:34][CH3:35])[cH:25][cH:26]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 541480Ethyl 3-(methylamino)propanoateHCID 667776404-{[Cyclopentyl(3-methyl-1-benzothiophen-2-yl)methyl]amino}benzoic acid

Product 1

HCID 66777428Ethyl 3-{[(4-{[cyclopentyl(3-methyl-1-benzothiophen-2-yl)methyl]amino}phenyl)carbonyl](methyl)amino}propanoate

Sources & evidence

ORD record
ord-020bb9005b5347b3819750fed4a9c338
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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