4-Methoxyphenethyl alcohol → 2-{2-[3-[2-(4-Methoxy-phenyl)-ethyl]-3-(trans-4-methyl-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-2-methyl-propionic acid

HRID 191886

반응식

HRID 191886 반응식
[CH2:45]([O:46][C:47](=[O:48])[C:49]([S:50][c:51]1[s:52][c:53]([NH2:54])[n:55][cH:56]1)([CH3:57])[CH3:58])[CH3:59].[CH3:1][C:2]([C:3](=[O:4])[OH:5])([CH3:6])[S:7][c:8]1[cH:9][n:10][c:11]([NH:13][C:14](=[O:15])[N:16]([CH2:17][CH2:18][CH2:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH:27]2[CH2:28][CH2:29][CH:30]([CH3:33])[CH2:31][CH2:32]2)[s:12]1.[CH3:34][O:35][c:36]1[cH:37][cH:38][c:39]([CH2:42][CH2:43][OH:44])[cH:40][cH:41]1>>[CH3:1][C:2]([C:3](=[O:4])[OH:5])([CH3:6])[S:7][c:8]1[cH:9][n:10][c:11]([NH:13][C:14](=[O:15])[N:16]([CH2:17][CH2:18][c:39]2[cH:38][cH:37][c:36]([O:35][CH3:34])[cH:41][cH:40]2)[CH:27]2[CH2:28][CH2:29][CH:30]([CH3:33])[CH2:31][CH2:32]2)[s:12]1

참가 물질

4

반응물 3

HCID 697054-Methoxyphenethyl alcoholHCID 249871042-Methyl-2-{2-[3-(trans-4-methyl-cyclohexyl)-3-(4-phenyl-butyl)ureido]-thiazol-5-ylsulfanyl}-propionic acidHCID 57481427Ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-2-methylpropanoate

생성물 1

HCID 249871052-{2-[3-[2-(4-Methoxy-phenyl)-ethyl]-3-(trans-4-methyl-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-2-methyl-propionic acid

출처 및 근거

ORD 기록
ord-ffd67344acf9460abc3fde7fbe3ff3e4
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

연결된 노트

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