Dimethylformamide → 2-{4-[2-(2-Tert-butoxycarbonylamino-2-methyl-propionylamino)-3-(4-fluorophenyl)propionyl]-3-cyclopropylmethyl-2-oxo-piperazin-1-yl}-3-naphthalen-2-yl-propionic acid methylester
Reaction equation
[C:40]([CH3:41])([CH3:42])([CH3:43])[O:44][C:45](=[O:46])[NH:47][C:48]([C:49](=[O:50])[OH:51])([CH3:52])[CH3:53].[CH3:1][O:2][C:3]([CH:4]([CH2:5][c:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14][cH:15]1)[N:16]1[C:17](=[O:38])[CH:18]([CH2:34][CH:35]2[CH2:36][CH2:37]2)[N:19]([C:22]([CH:23]([CH2:24][c:25]2[cH:26][cH:27][c:28]([F:31])[cH:29][cH:30]2)[NH2:32])=[O:33])[CH2:20][CH2:21]1)=[O:39].[CH3:64][N:65]1[CH2:66][CH2:67][O:68][CH2:69][CH2:70]1.[CH3:71][N:72]([CH3:73])[CH2:74][CH2:75][CH2:76][N:77]=[C:78]=[N:79][CH2:80][CH3:81].[O:82]=[CH:83][N:84]([CH3:85])[CH3:86].[OH:54][n:55]1[c:56]2[cH:57][cH:58][cH:59][cH:60][c:61]2[n:62][n:63]1>>[CH3:1][O:2][C:3]([CH:4]([CH2:5][c:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14][cH:15]1)[N:16]1[C:17](=[O:38])[CH:18]([CH2:34][CH:35]2[CH2:36][CH2:37]2)[N:19]([C:22]([CH:23]([CH2:24][c:25]2[cH:26][cH:27][c:28]([F:31])[cH:29][cH:30]2)[NH:32][C:49]([C:48]([NH:47][C:45]([O:44][C:40]([CH3:41])([CH3:42])[CH3:43])=[O:46])([CH3:52])[CH3:53])=[O:50])=[O:33])[CH2:20][CH2:21]1)=[O:39]Participants
7
Reactant 6
HCID 6228Dimethylformamide
HCID 79724-Methylmorpholine
HCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide
HCID 757711-Hydroxybenzotriazole
HCID 2733845N-((1,1-dimethylethoxy)carbonyl)-2-methyl-alanine
HCID 724065532-{4-[2-Amino-3-(4-fluorophenyl)propionyl]-3-cyclopropylmethyl-2-oxo-piperazin-1-yl}-3-naphthalen-2-yl-propionic acid methylesterProduct 1
Sources & evidence
- ORD record
- ord-fd1a8bad13b24567bf8aa9186bed192a
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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