Acetic Acid → 1-{[4-({[(3-isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclopentanecarboxylic acid

반응식

[CH3:34][C:35](=[O:36])[OH:37].[CH:1]([CH3:2])([CH3:3])[n:4]1[c:5](=[O:33])[n:6]([C:13](=[O:14])[NH:15][CH2:16][CH:17]2[CH2:18][CH2:19][N:20]([CH2:23][C:24]3([C:29](=[O:30])[O:31][CH3:32])[CH2:25][CH2:26][CH2:27][CH2:28]3)[CH2:21][CH2:22]2)[c:7]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2>>[CH:1]([CH3:2])([CH3:3])[n:4]1[c:5](=[O:33])[n:6]([C:13](=[O:14])[NH:15][CH2:16][CH:17]2[CH2:18][CH2:19][N:20]([CH2:23][C:24]3([C:29](=[O:30])[OH:31])[CH2:25][CH2:26][CH2:27][CH2:28]3)[CH2:21][CH2:22]2)[c:7]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2

참가 물질

반응물 2

HCID 176Acetic Acid

HCID 68584479Methyl 1-{[4-({[(3-isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclopentanecarboxylate

생성물 1

HCID 115105321-{[4-({[(3-isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclopentanecarboxylic acid

출처 및 근거

ORD 기록: ord-ec356b373caf49e9826fea2918fb651f
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

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