Bromide ion → 1-cyclohexylcarbonylmethyl-2-oxo-3-tert-butoxycarbonylamino-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

HRID 1138635Notes

Reaction equation

HRID 1138635 reaction equation
[Br-:45].[Br:1][CH2:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1.[C:13](=[O:14])([O-:15])[O-:16].[CH2:46]([N+:47]([CH2:48][CH2:49][CH2:50][CH3:51])([CH2:52][CH2:53][CH2:54][CH3:55])[CH2:56][CH2:57][CH2:58][CH3:59])[CH2:60][CH2:61][CH3:62].[CH3:63][S:64]([CH3:65])=[O:66].[CH3:67][CH2:68][CH2:69][CH2:70][CH2:71][CH3:72].[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[I-:12].[K+:11].[K+:17].[K+:18].[O:19]=[C:20]1[CH:21]([NH:37][C:38](=[O:39])[O:40][C:41]([CH3:42])([CH3:43])[CH3:44])[CH2:22][N:23]([CH:31]2[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36]2)[c:24]2[c:25]([cH:27][cH:28][cH:29][cH:30]2)[NH:26]1>>[CH2:2]([C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1)[N:26]1[C:20](=[O:19])[CH:21]([NH:37][C:38](=[O:39])[O:40][C:41]([CH3:42])([CH3:43])[CH3:44])[CH2:22][N:23]([CH:31]2[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36]2)[c:24]2[c:25]1[cH:27][cH:28][cH:29][cH:30]2

Participants

11

Reactant 10

HCID 259Bromide ionHCID 679Dimethyl SulfoxideHCID 813Potassium Cation3×HCID 8058HexaneHCID 8857Ethyl AcetateHCID 16028TetrabutylammoniumHCID 19660Carbonate IonHCID 30165Iodide IonHCID 111600272-Bromo-1-cyclohexylethanoneHCID 154908332-Oxo-3-tert-butoxycarbonylamino-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Product 1

HCID 212016381-cyclohexylcarbonylmethyl-2-oxo-3-tert-butoxycarbonylamino-5-cyclohexyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine

Sources & evidence

ORD record
ord-b75de3cbeb0a4a28a9df1a081f899e4a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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