Hydrochloric Acid → (3RS)-1,3-dihydro-3-(2-indolylcarbonylamino)-1-[(2-aminothiazol-4-yl)methyl]-5-phenyl-2H-1,4-benzodiazepine-2-one

HRID 90894Notes

Reaction equation

HRID 90894 reaction equation
[C:44](=[O:45])([OH:46])[O-:47].[CH3:41][OH:42].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[ClH:43].[Na+:48].[O:56]1[CH2:57][CH2:58][CH2:59][CH2:60]1.[OH2:55].[nH:1]1[c:2]([C:10](=[O:11])[NH:12][CH:13]2[C:14](=[O:40])[N:15]([CH2:30][c:31]3[n:32][c:33]([NH:36][C:37](=[O:38])[CH3:39])[s:34][cH:35]3)[c:16]3[c:17]([cH:26][cH:27][cH:28][cH:29]3)[C:18]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)=[N:19]2)[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]12>>[nH:1]1[c:2]([C:10](=[O:11])[NH:12][CH:13]2[C:14](=[O:40])[N:15]([CH2:30][c:31]3[n:32][c:33]([NH2:36])[s:34][cH:35]3)[c:16]3[c:17]([cH:26][cH:27][cH:28][cH:29]3)[C:18]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)=[N:19]2)[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]12

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ionHCID 962WaterHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 14800361(3RS)-1,3-dihydro-3-(2-indolylcarbonyl-amino)-1-[(2-acetamidothiazol-4-yl)methyl]-5-phenyl-2H-1,4-benzodiazepine-2-one

Product 1

HCID 14800362(3RS)-1,3-dihydro-3-(2-indolylcarbonylamino)-1-[(2-aminothiazol-4-yl)methyl]-5-phenyl-2H-1,4-benzodiazepine-2-one

Sources & evidence

ORD record
ord-75bdbe8f1637492b894cf1aee26e353c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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