Cyclopentanecarbaldehyde → 3-{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-propionic acid
Reaction equation
[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][CH2:6][NH:7][S:8](=[O:9])(=[O:10])[c:11]1[cH:12][n:13][c:14]([NH:16][C:17](=[O:18])[N:19]([c:20]2[cH:21][c:22]([F:27])[c:23]([F:26])[cH:24][cH:25]2)[CH2:28][CH:29]2[CH2:30][CH2:31][CH2:32][CH2:33]2)[s:15]1)=[O:34].[CH2:78]([O:79][C:80](=[O:81])[CH2:82][CH2:83][NH:84][S:85]([c:86]1[s:87][c:88]([NH2:89])[n:90][cH:91]1)(=[O:92])=[O:93])[CH3:94].[CH3:95][O:96][C:97]([CH:98]1[CH2:99][CH2:100][CH2:101][N:102]1[S:103]([c:104]1[s:105][c:106]([NH2:107])[n:108][cH:109]1)(=[O:110])=[O:111])=[O:112].[CH:35]1([CH2:36][N:37]([c:38]2[cH:39][cH:40][c:41]([F:42])[c:43]([F:44])[cH:45]2)[C:46](=[O:47])[NH:48][c:49]2[s:50][cH:51][c:52]([CH2:53][C:54]([OH:55])=[O:56])[n:57]2)[CH2:58][CH2:59][CH2:60][CH2:61]1.[CH:71]1([CH:72]=[O:73])[CH2:74][CH2:75][CH2:76][CH2:77]1.[F:62][c:63]1[cH:64][c:65]([NH2:70])[cH:66][cH:67][c:68]1[F:69]>>[O:3]=[C:4]([CH2:5][CH2:6][NH:7][S:8](=[O:9])(=[O:10])[c:11]1[cH:12][n:13][c:14]([NH:16][C:17](=[O:18])[N:19]([c:20]2[cH:21][c:22]([F:27])[c:23]([F:26])[cH:24][cH:25]2)[CH2:28][CH:29]2[CH2:30][CH2:31][CH2:32][CH2:33]2)[s:15]1)[OH:34]Participants
7
Reactant 6
HCID 70106Cyclopentanecarbaldehyde
HCID 774693,4-Difluoroaniline
HCID 57668246{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-4-yl}-acetic acid
HCID 86253784Methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
HCID 866298793-{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)ureido]-thiazole-5-sulfonylamino}-propionic acid ethyl ester
HCID 866298803-(2-Amino-thiazole-5-sulfonylamino)propionic acid ethyl esterProduct 1
Sources & evidence
- ORD record
- ord-e4ddd945c30a46c283ee9d631a55ef5f
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
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