Sodium ion → tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

HRID 679543Notes

Reaction equation

HRID 679543 reaction equation
[C:26]([CH3:27])([CH3:28])([CH3:29])[O:30][C:31](=[O:32])[NH:33][c:34]1[c:35]([C:36](=[O:37])[OH:38])[cH:39][c:40]([C:43]([F:44])([F:45])[F:46])[cH:41][cH:42]1.[CH3:19][CH2:20][N:21]([CH2:22][CH3:23])[CH2:24][CH3:25].[CH3:47][CH2:48][N:49]=[C:50]=[N:51][CH2:52][CH2:53][CH2:54][N:55]([CH3:56])[CH3:57].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH:9]([NH:12][C:13]([CH2:14][NH2:15])=[O:16])[CH2:10][CH2:11]2)[cH:17][cH:18]1.[Cl:70][CH2:71][Cl:72].[Na+:69].[OH-:68].[OH:58][n:59]1[c:60]2[c:61]([cH:62][cH:63][cH:64][cH:65]2)[n:66][n:67]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH:9]([NH:12][C:13]([CH2:14][NH:15][C:36]([c:35]3[c:34]([NH:33][C:31]([O:30][C:26]([CH3:27])([CH3:28])[CH3:29])=[O:32])[cH:42][cH:41][c:40]([C:43]([F:44])([F:45])[F:46])[cH:39]3)=[O:37])=[O:16])[CH2:10][CH2:11]2)[cH:17][cH:18]1

Participants

9

Reactant 8

HCID 923Sodium ionHCID 961HydroxideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 150338862-((tert-Butoxycarbonyl)amino)-5-(trifluoromethyl)benzoic acidHCID 184261252-amino-N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide

Product 1

HCID 18426196tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

Sources & evidence

ORD record
ord-386b7f6696b742dfa3315c81b6efcaf9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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