Cyclopentylmethyl-(4-methanesulfonyl-phenyl)-amine → 3-{2-[3-Cyclopentylmethyl-3-(4-methanesulfonyl-phenyl)-ureido]-thiazol-5-ylsulfanyl}-propionic acid

HRID 1135286Notes

Reaction equation

HRID 1135286 reaction equation
[CH2:1]([CH3:2])[O:3][C:4]([CH2:5][CH2:6][S:7][c:8]1[cH:9][n:10][c:11]([NH:13][C:14](=[O:15])[N:16]([c:17]2[cH:18][cH:19][c:20]([S:23](=[O:24])(=[O:25])[CH3:26])[cH:21][cH:22]2)[CH2:27][CH:28]2[CH2:29][CH2:30][CH2:31][CH2:32]2)[s:12]1)=[O:33].[CH2:80]([O:81][C:82](=[O:83])[CH2:84][CH2:85][S:86][c:87]1[s:88][c:89]([NH2:90])[n:91][cH:92]1)[CH3:93].[CH:34]1([CH2:35][N:36]([c:37]2[cH:38][cH:39][c:40]([S:41]([CH3:42])(=[O:43])=[O:44])[cH:45][cH:46]2)[C:47](=[O:48])[NH:49][c:50]2[s:51][cH:52][c:53]([CH2:54][C:55]([OH:56])=[O:57])[n:58]2)[CH2:59][CH2:60][CH2:61][CH2:62]1.[CH:63]1([CH2:64][NH:65][c:66]2[cH:67][cH:68][c:69]([S:70]([CH3:71])(=[O:72])=[O:73])[cH:74][cH:75]2)[CH2:76][CH2:77][CH2:78][CH2:79]1>>[O:3]=[C:4]([CH2:5][CH2:6][S:7][c:8]1[cH:9][n:10][c:11]([NH:13][C:14](=[O:15])[N:16]([c:17]2[cH:18][cH:19][c:20]([S:23](=[O:24])(=[O:25])[CH3:26])[cH:21][cH:22]2)[CH2:27][CH:28]2[CH2:29][CH2:30][CH2:31][CH2:32]2)[s:12]1)[OH:33]

Participants

5

Reactant 4

HCID 43453307Cyclopentylmethyl-(4-methanesulfonyl-phenyl)-amineHCID 57481428Ethyl 3-[(2-amino-1,3-thiazol-5-YL)sulfanyl]propanoateHCID 57668194{2-[3-Cyclopentylmethyl-3-(4-methanesulfonyl-phenyl)-ureido]thiazol-4-yl}-acetic acidHCID 866298863-{2-[3-Cyclopentylmethyl-3-(4-methanesulfonyl-phenyl)-ureido]-thiazol-5-ylsulfanyl}-propionic acid ethyl ester

Product 1

HCID 576683823-{2-[3-Cyclopentylmethyl-3-(4-methanesulfonyl-phenyl)-ureido]-thiazol-5-ylsulfanyl}-propionic acid

Sources & evidence

ORD record
ord-50121e10dc14429c8056357854cc086e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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