Hydrochloric Acid → 1-({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
Reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:8][CH:9]([C:10](=[O:11])[N:12]1[CH:13]([C:32](=[O:33])[NH:34][C:35]2([C:40](=[O:41])[OH:42])[CH:36]([CH2:38][CH3:39])[CH2:37]2)[CH2:14][CH:15]([O:17][c:18]2[cH:19][c:20]([O:29][CH2:30][CH3:31])[n:21][c:22]3[c:23]([Cl:28])[cH:24][cH:25][cH:26][c:27]23)[CH2:16]1)[C:43]([CH3:44])([CH3:45])[CH3:46])([CH3:5])([CH3:6])[CH3:7].[CH3:78][CH2:79][N:80]([CH2:81][CH3:82])[CH2:83][CH3:84].[Cl:75][CH2:76][Cl:77].[ClH:47].[F:48][C:49]([C:50]1([O:54][C:55]([O:56][c:57]2[cH:58][cH:59][c:60]([N+:61]([O-:62])=[O:63])[cH:64][cH:65]2)=[O:66])[CH2:51][CH2:52][CH2:53]1)([F:67])[F:68].[K+:74].[S:69](=[O:70])(=[O:71])([OH:72])[O-:73]>>[NH:8]([CH:9]([C:10](=[O:11])[N:12]1[CH:13]([C:32](=[O:33])[NH:34][C:35]2([C:40](=[O:41])[OH:42])[CH:36]([CH2:38][CH3:39])[CH2:37]2)[CH2:14][CH:15]([O:17][c:18]2[cH:19][c:20]([O:29][CH2:30][CH3:31])[n:21][c:22]3[c:23]([Cl:28])[cH:24][cH:25][cH:26][c:27]23)[CH2:16]1)[C:43]([CH3:44])([CH3:45])[CH3:46])[C:55]([O:54][C:50]1([C:49]([F:48])([F:67])[F:68])[CH2:51][CH2:52][CH2:53]1)=[O:66]Participants
8
Reactant 7
HCID 313Hydrochloric Acid
HCID 813Potassium Cation
HCID 6344Dichloromethane
HCID 8471Triethylamine
HCID 61778Sulfate, hydrogen
HCID 57785522Carbonic acid 4-nitro-phenyl ester 1-trifluoromethyl-cyclobutyl ester
HCID 686173651-{[1-(2-Tert-butoxycarbonylamino-3,3-dimethyl-butyryl)-4-(8-chloro-2-ethoxy-quinolin-4-yloxy)-pyrrolidine-2-carbonyl]-amino}-2-ethyl-cyclopropanecarboxylic acidProduct 1
Sources & evidence
- ORD record
- ord-52c8915a8ea34144be6638103e46acba
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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