Acetate → HCID 178481876, compound

HRID 2310124Notes

Reaction equation

HRID 2310124 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[NH:11][CH:12]1[CH2:13][CH2:14][N:15]([c:19]2[c:20]([NH:25][C:26](=[O:27])[c:28]3[n:29][c:30]([Br:41])[s:31][c:32]3[NH:33][C:34]([O:35][C:36]([CH3:37])([CH3:38])[CH3:39])=[O:40])[cH:21][n:22][n:23]2[CH3:24])[CH2:16][CH2:17][CH2:18]1.[CH3:42][C:43]1([CH3:44])[C:45]([CH3:46])([CH3:47])[O:48][B:49]([c:50]2[cH:51][cH:52][cH:53][c:54]([OH:56])[n:55]2)[O:57]1.[CH3:59][C:60](=[O:61])[O-:62].[CH3:69][C:70]#[N:71].[K+:58].[Na+:63].[Na+:64].[O-:65][C:66](=[O:67])[O-:68]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[NH:11][CH:12]1[CH2:13][CH2:14][N:15]([c:19]2[c:20]([NH:25][C:26](=[O:27])[c:28]3[n:29][c:30](-[c:50]4[cH:51][cH:52][cH:53][c:54]([OH:56])[n:55]4)[s:31][c:32]3[NH:33][C:34]([O:35][C:36]([CH3:37])([CH3:38])[CH3:39])=[O:40])[cH:21][n:22][n:23]2[CH3:24])[CH2:16][CH2:17][CH2:18]1

Participants

8

Reactant 7

HCID 175AcetateHCID 813Potassium CationHCID 923Sodium ion2×HCID 6342AcetonitrileHCID 19660Carbonate IonHCID 67450297tert-butyl N-[2-bromo-4-[[1-methyl-5-[4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamateHCID 178431067HCID 178431067, compound

Product 1

HCID 178481876HCID 178481876, compound

Sources & evidence

ORD record
ord-cfe9c2e805964debba11981bf60f3b73
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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