Sodium ion → tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate

HRID 2143229Notes

Reaction equation

HRID 2143229 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[n:11]2[cH:12][c:13]([CH:16]=[CH:17][C:18](=[O:19])[NH:20][O:21][CH:22]3[O:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:14][cH:15]2)[cH:6][cH:7]1.[C:28]([CH3:29])([CH3:30])([CH3:31])[O:32][C:33]([NH:34][c:35]1[n:36][cH:37][c:38]([B:41]2[O:42][C:43]([CH3:44])([CH3:45])[C:46]([CH3:47])([CH3:48])[O:49]2)[cH:39][cH:40]1)=[O:50].[Na+:51].[Na+:52].[O-:53][C:54](=[O:55])[O-:56].[OH2:57]>>[c:2]1(-[c:38]2[cH:37][n:36][c:35]([NH:34][C:33]([O:32][C:28]([CH3:29])([CH3:30])[CH3:31])=[O:50])[cH:40][cH:39]2)[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[n:11]2[cH:12][c:13]([CH:16]=[CH:17][C:18](=[O:19])[NH:20][O:21][CH:22]3[O:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:14][cH:15]2)[cH:6][cH:7]1

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 962WaterHCID 19660Carbonate IonHCID 17750222tert-butyl N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamateHCID 911311993-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

Product 1

HCID 91130611tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate

Sources & evidence

ORD record
ord-5b512e703d3846068a64f7c0cf1ae385
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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