Hydrochloric Acid → 1-[[2-(7-methanesulfonylamino-1,1-dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-acetyl]-(3-methyl-butyl)-amino]-1H-pyrrole-2-carboxylic acid allyl ester

HRID 1546212Notes

Reaction equation

HRID 1546212 reaction equation
[CH2:22]([CH:23]=[CH2:24])[O:25][C:26](=[O:27])[c:28]1[n:29]([NH:33][CH2:34][CH2:35][CH:36]([CH3:37])[CH3:38])[cH:30][cH:31][cH:32]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:20][cH:21]1)[NH:10][C:11]([CH2:16][C:17](=[O:18])[OH:19])=[CH:12][S:13]2(=[O:14])=[O:15].[CH3:40][N:41]([CH3:42])[CH2:43][CH2:44][CH2:45][N:46]=[C:47]=[N:48][CH2:49][CH3:50].[CH3:51][N:52]1[CH2:53][CH2:54][O:55][CH2:56][CH2:57]1.[CH3:59][N:60]([CH3:61])[CH:62]=[O:63].[ClH:39].[ClH:58]>>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:20][cH:21]1)[NH:10][C:11]([CH2:16][C:17](=[O:19])[N:33]([n:29]1[c:28]([C:26]([O:25][CH2:22][CH:23]=[CH2:24])=[O:27])[cH:32][cH:31][cH:30]1)[CH2:34][CH2:35][CH:36]([CH3:37])[CH3:38])=[CH:12][S:13]2(=[O:14])=[O:15]

Participants

7

Reactant 6

HCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 79724-MethylmorpholineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 598535701-(3-methyl-butylamino)-1H-pyrrole-2-carboxylic acid allyl esterHCID 59853605(7-Methanesulfonylamino-1,1-dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-acetic acid

Product 1

HCID 598535981-[[2-(7-methanesulfonylamino-1,1-dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-acetyl]-(3-methyl-butyl)-amino]-1H-pyrrole-2-carboxylic acid allyl ester

Sources & evidence

ORD record
ord-e62fbe9fa16f4c0a8b2ccde9e3a56a21
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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