Acetic Acid → HCID 67006095, compound

HRID 689361Notes

Reaction equation

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

Participants

Reactant 4

HCID 176Acetic Acid

HCID 6344Dichloromethane

HCID 2756058Tert-butyl 1,4-diazepane-1-carboxylate

HCID 57813270HCID 57813270, compound

Product 1

HCID 67006095HCID 67006095, compound

Sources & evidence

ORD record: ord-65edea556fb2479bb574ee5c42f32ecb
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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