Methyl isothiocyanate → (4-nitrophenyl)methyl N-[1-[[4-(methylcarbamothioylamino)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

HRID 172237Notes

Reaction equation

HRID 172237 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:8][CH:9]1[CH2:10][CH:11]([CH2:20][N:21]2[CH2:22][CH2:23][CH:24]([N:27]([CH2:28][CH:29]=[CH2:30])[C:31](=[O:32])[O:33][CH2:34][c:35]3[cH:36][cH:37][c:38]([N+:41](=[O:42])[O-:43])[cH:39][cH:40]3)[CH2:25][CH2:26]2)[CH:12]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:13]1)([CH3:5])([CH3:6])[CH3:7].[CH3:44][N:45]=[C:46]=[S:47]>>[NH:8]([CH:9]1[CH2:10][CH:11]([CH2:20][N:21]2[CH2:22][CH2:23][CH:24]([N:27]([CH2:28][CH:29]=[CH2:30])[C:31](=[O:32])[O:33][CH2:34][c:35]3[cH:36][cH:37][c:38]([N+:41](=[O:42])[O-:43])[cH:39][cH:40]3)[CH2:25][CH2:26]2)[CH:12]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:13]1)[C:46]([NH:45][CH3:44])=[S:47]

Participants

3

Reactant 2

HCID 11167Methyl isothiocyanateHCID 181876031-(SR)-((t-Butoxycarbonyl)amino)-3-(SR)-((4-(N-(4-nitrobenzyloxycarbonyl)-N-(allyl)amino)piperidin-1-yl)methyl)-4-(SR)-phenylcyclopentane

Product 1

HCID 18372789(4-nitrophenyl)methyl N-[1-[[4-(methylcarbamothioylamino)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

Sources & evidence

ORD record
ord-e254b5f4cba44b84b1b7d491377503cb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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