Hydrochloric Acid → 3-{[({3'-[(4-{[(1,1-Dimethylethyl)oxy]carbonyl}-1-piperazinyl)methyl]-6-fluoro-3-biphenylyl}methyl)amino]carbonyl}benzoic Acid

HRID 1121223Notes

Reaction equation

HRID 1121223 reaction equation
[CH3:46][OH:47].[ClH:45].[F:1][c:2]1[c:3](-[c:22]2[cH:23][c:24]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[CH2:33][CH2:34]3)[cH:25][cH:26][cH:27]2)[cH:4][c:5]([CH2:8][NH:9][C:10](=[O:11])[c:12]2[cH:13][c:14]([C:18](=[O:19])[O:20][CH3:21])[cH:15][cH:16][cH:17]2)[cH:6][cH:7]1.[Li+:43].[OH-:42].[OH2:44].[OH2:48]>>[F:1][c:2]1[c:3](-[c:22]2[cH:23][c:24]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[CH2:33][CH2:34]3)[cH:25][cH:26][cH:27]2)[cH:4][c:5]([CH2:8][NH:9][C:10](=[O:11])[c:12]2[cH:13][c:14]([C:18](=[O:19])[OH:20])[cH:15][cH:16][cH:17]2)[cH:6][cH:7]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 887MethanolHCID 961HydroxideHCID 962Water2×HCID 28486Lithium ionHCID 578134241,1-Dimethylethyl 4-[(2'-fluoro-5'-{[({3-[(methyloxy)carbonyl]phenyl}carbonyl)amino]methyl}-3-biphenylyl)methyl]-1-piperazinecarboxylate

Product 1

HCID 578132713-{[({3'-[(4-{[(1,1-Dimethylethyl)oxy]carbonyl}-1-piperazinyl)methyl]-6-fluoro-3-biphenylyl}methyl)amino]carbonyl}benzoic Acid

Sources & evidence

ORD record
ord-586b2cd12d0c4a96b86f1b86e0daa28b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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