Hydrogen Bromide → 3-[3-(3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-propionic acid methyl ester

HRID 154041Notes

Reaction equation

HRID 154041 reaction equation
[BrH:41].[CH3:42][O:43][C:44]([CH2:45][CH2:46][c:47]1[cH:48][c:49]([CH:52]([CH2:53][CH:54]([CH3:55])[CH3:56])[NH2:57])[n:50][o:51]1)=[O:58].[CH:22]([N:23]([CH2:24][CH3:25])[CH:26]([CH3:27])[CH3:28])([CH3:29])[CH3:30].[Cl:59][CH2:60][Cl:61].[OH2:62].[OH:31][n:32]1[c:33]2[c:34]([cH:35][cH:36][cH:37][cH:38]2)[n:39][n:40]1.[c:1]1([CH3:21])[c:2]([NH:7][C:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([CH2:16][C:17](=[O:18])[OH:19])[cH:14][cH:15]2)=[O:20])[cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([CH3:21])[c:2]([NH:7][C:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([CH2:16][C:17](=[O:19])[NH:57][CH:52]([c:49]3[cH:48][c:47]([CH2:46][CH2:45][C:44]([O:43][CH3:42])=[O:58])[o:51][n:50]3)[CH2:53][CH:54]([CH3:55])[CH3:56])[cH:14][cH:15]2)=[O:20])[cH:3][cH:4][cH:5][cH:6]1

Participants

8

Reactant 7

HCID 260Hydrogen BromideHCID 962WaterHCID 6344DichloromethaneHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 66052544-((((2-Methylphenyl)amino)carbonyl)amino)benzeneacetic acidHCID 18682362Methyl 3-[3-(1-amino-3-methylbutyl)-1,2-oxazol-5-yl]propanoate

Product 1

HCID 186823683-[3-(3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-propionic acid methyl ester

Sources & evidence

ORD record
ord-e27b05e5ab984ea29afb4ca6d5dcfce7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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