Chloride → Trans-3-(4-{2-[3-cycloheptyl-3-(4-methyl-cyclohexyl)-ureido]-thiazol-5-ylmethyl}-piperazine-1-sulfonyl)-propionic acid methyl ester

HRID 213699Notes

Reaction equation

HRID 213699 reaction equation
[CH3:27][O:28][C:29](=[O:30])[CH2:31][CH2:32][S:33](=[O:34])(=[O:35])[N:36]1[CH2:37][CH2:38][NH2+:39][CH2:40][CH2:41]1.[CH:1]1([N:8]([C:9](=[O:10])[NH:11][c:12]2[s:13][c:14]([CH:17]=[O:18])[cH:15][n:16]2)[CH:19]2[CH2:20][CH2:21][CH:22]([CH3:25])[CH2:23][CH2:24]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1.[Cl-:26]>>[CH:1]1([N:8]([C:9](=[O:10])[NH:11][c:12]2[s:13][c:14]([CH2:17][N:39]3[CH2:38][CH2:37][N:36]([S:33]([CH2:32][CH2:31][C:29]([O:28][CH3:27])=[O:30])(=[O:34])=[O:35])[CH2:41][CH2:40]3)[cH:15][n:16]2)[CH:19]2[CH2:20][CH2:21][CH:22]([CH3:25])[CH2:23][CH2:24]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1

Participants

4

Reactant 3

HCID 312ChlorideHCID 57883887trans-1-Cycloheptyl-3-(5-formyl-thiazol-2-yl)-1-(4-methyl-cyclohexyl)-ureaHCID 866112014-(2-Methoxycarbonyl-ethanesulfonyl)-piperazin-1-ium

Product 1

HCID 57883469Trans-3-(4-{2-[3-cycloheptyl-3-(4-methyl-cyclohexyl)-ureido]-thiazol-5-ylmethyl}-piperazine-1-sulfonyl)-propionic acid methyl ester

Sources & evidence

ORD record
ord-85255b60d26f49e3b576dae52eb513aa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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