Dimethylformamide → {1-[2-[2-Cyclopropylmethyl-4-(1-methylcarbamoyl-2-naphthalen-2-yl-ethyl)-3-oxo-piperazin-1-yl]-1-(4-fluorobenzyl)-2-oxo-ethylcarbamoyl]-1-methyl-ethyl}-carbamic acid tert-butyl ester
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].[CH3:64][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].[NH2:1][CH:2]([C:3](=[O:4])[N:5]1[CH:6]([CH2:28][CH:29]2[CH2:30][CH2:31]2)[C:7](=[O:27])[N:8]([CH:11]([C:12](=[O:13])[NH:14][CH3:15])[CH2:16][c:17]2[cH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]3[cH:25][cH:26]2)[CH2:9][CH2:10]1)[CH2:32][c:33]1[cH:34][cH:35][c:36]([F:39])[cH:37][cH:38]1.[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>>[NH:1]([CH:2]([C:3](=[O:4])[N:5]1[CH:6]([CH2:28][CH:29]2[CH2:30][CH2:31]2)[C:7](=[O:27])[N:8]([CH:11]([C:12](=[O:13])[NH:14][CH3:15])[CH2:16][c:17]2[cH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]3[cH:25][cH:26]2)[CH2:9][CH2:10]1)[CH2:32][c:33]1[cH:34][cH:35][c:36]([F:39])[cH:37][cH:38]1)[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]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 102564532-[4-[2-amino-3-(4-fluorophenyl)-propionyl]-3-cyclopropylmethyl-2-oxo-piperazin-1-yl}-N-methyl-3-naphthalen-2-yl-propionamideProduct 1
Sources & evidence
- ORD record
- ord-e333d80596cf495591f999d4d5b1095a
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
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