Bicarbonate Ion → S-[2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

HRID 86696Notes

Reaction equation

HRID 86696 reaction equation
[C:61]([CH3:62])(=[S:63])[OH:64].[Na+:65].[O:49]=[C:50]([O:51][CH2:52][CH3:53])[N:54]=[N:55][C:56]([O:57][CH2:58][CH3:59])=[O:60].[O:70]1[CH2:71][CH2:72][CH2:73][CH2:74]1.[OH:1][CH2:2][CH2:3][N:4]([C:5]([NH:6][CH:7]([C:8](=[O:9])[N:10]1[CH2:11][CH2:12][N:13]([CH3:16])[CH2:14][CH2:15]1)[CH2:17][CH:18]([CH3:19])[CH3:20])=[O:21])[CH2:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[OH:66][C:67](=[O:68])[O-:69].[c:30]1([P:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[cH:44][cH:45][cH:46][cH:47][cH:48]1>>[CH2:2]([CH2:3][N:4]([C:5]([NH:6][CH:7]([C:8](=[O:9])[N:10]1[CH2:11][CH2:12][N:13]([CH3:16])[CH2:14][CH2:15]1)[CH2:17][CH:18]([CH3:19])[CH3:20])=[O:21])[CH2:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[S:63][C:61]([CH3:62])=[O:64]

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 8028TetrahydrofuranHCID 11776TriphenylphosphineHCID 220568ethyl N-ethoxycarbonyliminocarbamateHCID 22722862HCID 22722862, compoundHCID 178418634HCID 178418634, compound

Product 1

HCID 22723361S-[2-[[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

Sources & evidence

ORD record
ord-a2d16e24c52f4b62a360c40b6d29b146
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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