Cyclopentanecarbaldehyde → {2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-acetic acid

HRID 2129483Notes

Reaction equation

HRID 2129483 reaction equation
[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][NH:6][S:7](=[O:8])(=[O:9])[c:10]1[cH:11][n:12][c:13]([NH:15][C:16](=[O:17])[N:18]([c:19]2[cH:20][c:21]([F:26])[c:22]([F:25])[cH:23][cH:24]2)[CH2:27][CH:28]2[CH2:29][CH2:30][CH2:31][CH2:32]2)[s:14]1)=[O:33].[CH2:77]([O:78][C:79](=[O:80])[CH2:81][NH:82][S:83]([c:84]1[s:85][c:86]([NH2:87])[n:88][cH:89]1)(=[O:90])=[O:91])[CH3:92].[CH3:93][O:94][C:95]([CH:96]1[CH2:97][CH2:98][CH2:99][N:100]1[S:101]([c:102]1[s:103][c:104]([NH2:105])[n:106][cH:107]1)(=[O:108])=[O:109])=[O:110].[CH:34]1([CH2:35][N:36]([c:37]2[cH:38][cH:39][c:40]([F:41])[c:42]([F:43])[cH:44]2)[C:45](=[O:46])[NH:47][c:48]2[s:49][cH:50][c:51]([CH2:52][C:53]([OH:54])=[O:55])[n:56]2)[CH2:57][CH2:58][CH2:59][CH2:60]1.[CH:70]1([CH:71]=[O:72])[CH2:73][CH2:74][CH2:75][CH2:76]1.[F:61][c:62]1[cH:63][c:64]([NH2:69])[cH:65][cH:66][c:67]1[F:68]>>[O:3]=[C:4]([CH2:5][NH:6][S:7](=[O:8])(=[O:9])[c:10]1[cH:11][n:12][c:13]([NH:15][C:16](=[O:17])[N:18]([c:19]2[cH:20][c:21]([F:26])[c:22]([F:25])[cH:23][cH:24]2)[CH2:27][CH:28]2[CH2:29][CH2:30][CH2:31][CH2:32]2)[s:14]1)[OH:33]

Participants

7

Reactant 6

HCID 70106CyclopentanecarbaldehydeHCID 774693,4-DifluoroanilineHCID 57668246{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-4-yl}-acetic acidHCID 86253773(2-Amino-thiazole-5-sulfonylamino)acetic acid ethyl esterHCID 86253784Methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylateHCID 86629878{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-acetic acid ethyl ester

Product 1

HCID 57668453{2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazole-5-sulfonylamino}-acetic acid

Sources & evidence

ORD record
ord-b556c8c1e1254567a301d354dff3339f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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