Citric Acid → {1-[4-(8-Chloro-2-ethoxy-quinolin-4-yloxy)-2-(1-cyclopropoxysulfonylaminocarbonyl-2-ethyl-cyclopropylcarbamoyl)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid 1-trifluoromethyl-cyclobutyl ester

HRID 2331101Notes

Reaction equation

HRID 2331101 reaction equation
[CH2:83]1[CH2:84][CH2:85][C:86]2=[N:91][CH2:90][CH2:89][CH2:88][N:87]2[CH2:92][CH2:93]1.[CH:75]1([O:78][S:79]([NH2:80])(=[O:81])=[O:82])[CH2:76][CH2:77]1.[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7]([O:15][CH:16]3[CH2:17][CH:18]([C:40](=[O:41])[NH:42][C:43]4([C:48](=[O:49])[OH:50])[CH:44]([CH2:46][CH3:47])[CH2:45]4)[N:19]([C:21]([CH:22]([C:23]([CH3:24])([CH3:25])[CH3:26])[NH:27][C:28](=[O:29])[O:30][C:31]4([C:35]([F:36])([F:37])[F:38])[CH2:32][CH2:33][CH2:34]4)=[O:39])[CH2:20]3)[cH:8][c:9]([O:12][CH2:13][CH3:14])[n:10][c:11]12.[O:107]=[CH:108][N:109]([CH3:110])[CH3:111].[OH:94][C:95]([CH2:96][C:97]([C:98](=[O:99])[OH:100])([CH2:101][C:102](=[O:103])[OH:104])[OH:105])=[O:106].[P-:51]([F:52])([F:53])([F:54])([F:55])([F:56])[F:57].[n:58]1([O:59][C:60]([N:61]([CH3:62])[CH3:63])=[N+:64]([CH3:65])[CH3:66])[c:67]2[n:68][cH:69][cH:70][cH:71][c:72]2[n:73][n:74]1>>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7]([O:15][CH:16]3[CH2:17][CH:18]([C:40](=[O:41])[NH:42][C:43]4([C:48](=[O:50])[NH:80][S:79]([O:78][CH:75]5[CH2:76][CH2:77]5)(=[O:81])=[O:82])[CH:44]([CH2:46][CH3:47])[CH2:45]4)[N:19]([C:21]([CH:22]([C:23]([CH3:24])([CH3:25])[CH3:26])[NH:27][C:28](=[O:29])[O:30][C:31]4([C:35]([F:36])([F:37])[F:38])[CH2:32][CH2:33][CH2:34]4)=[O:39])[CH2:20]3)[cH:8][c:9]([O:12][CH2:13][CH3:14])[n:10][c:11]12

Participants

8

Reactant 7

HCID 311Citric AcidHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 57785190Cyclopropyl sulfamateHCID 686164141-({4-(8-Chloro-2-ethoxy-quinolin-4-yloxy)-1-[3,3-dimethyl-2-(1-trifluoromethyl-cyclobutoxycarbonylamino)-butyryl]-pyrrolidine-2-carbonyl}-amino)-2-ethyl-cyclopropanecarboxylic acid

Product 1

HCID 76605009{1-[4-(8-Chloro-2-ethoxy-quinolin-4-yloxy)-2-(1-cyclopropoxysulfonylaminocarbonyl-2-ethyl-cyclopropylcarbamoyl)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid 1-trifluoromethyl-cyclobutyl ester

Sources & evidence

ORD record
ord-807a65c91f9f4d08a3070b5dd8a4362e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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