Acetonitrile → (4-nitrophenyl)methyl (NZ)-N-[amino-[4-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methylidene]carbamate

HRID 97439Notes

Reaction equation

HRID 97439 reaction equation
[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][S:8][CH:9]2[CH2:10][CH:11]([C:15](=[O:16])[OH:17])[N:12]([CH3:14])[CH2:13]2)[cH:18][cH:19]1.[CH3:65][C:66]#[N:67].[CH3:68][CH2:69][O:70][C:71](=[O:72])[CH3:73].[CH:56]([N:57]([CH:58]([CH3:59])[CH3:60])[CH2:61][CH3:62])([CH3:63])[CH3:64].[F:20][C:21]([F:22])([F:23])[C:24]([OH:25])=[O:26].[F:27][C:28]([F:29])([F:30])[C:31]([OH:32])=[O:33].[N+:34](=[O:35])([O-:36])[c:37]1[cH:38][cH:39][c:40]([CH2:41][O:42][C:43](=[O:44])[NH:45][C:46](=[NH:47])[N:48]2[CH2:49][CH2:50][NH:51][CH2:52][CH2:53]2)[cH:54][cH:55]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][S:8][CH:9]2[CH2:10][CH:11]([C:15](=[O:17])[N:51]3[CH2:50][CH2:49][N:48]([C:46]([NH:45][C:43]([O:42][CH2:41][c:40]4[cH:39][cH:38][c:37]([N+:34](=[O:35])[O-:36])[cH:55][cH:54]4)=[O:44])=[NH:47])[CH2:53][CH2:52]3)[N:12]([CH3:14])[CH2:13]2)[cH:18][cH:19]1

Participants

7

Reactant 6

HCID 6342AcetonitrileHCID 6422Trifluoroacetic acid2×HCID 8857Ethyl AcetateHCID 81531DiisopropylethylamineHCID 186996654-[(4-Methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carboxylic acidHCID 140386412(4-Nitrophenyl)methyl [imino(piperazin-1-yl)methyl]carbamate

Product 1

HCID 178491679(4-nitrophenyl)methyl (NZ)-N-[amino-[4-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methylidene]carbamate

Sources & evidence

ORD record
ord-7784ef734ebc4680832ac7fc09872d69
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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