Chloride → 1-({1-[2-(Bicyclo[3.1.0]hex-3-yloxycarbonylamino)-3,3-dimethylbutyryl]-4-[8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-isopropylaminothiazol-4-yl)-quinolin-4-yloxy]pyrrolidine-2-carbonyl}amino)-2-ethylcyclopropanecarboxylic acid methyl ester

HRID 1544547Notes

Reaction equation

HRID 1544547 reaction equation
[C:74](=[O:75])([O-:76])[O-:77].[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH:10][C:11](=[O:12])[CH:13]2[N:14]([C:29]([CH:30]([C:31]([CH3:32])([CH3:33])[CH3:34])[NH:35][C:36](=[O:37])[O:38][CH:39]3[CH2:40][CH:41]4[CH2:42][CH:43]4[CH2:44]3)=[O:45])[CH2:15][CH:16]([O:18][S:19]([c:20]3[cH:21][cH:22][c:23]([Br:24])[cH:25][cH:26]3)(=[O:27])=[O:28])[CH2:17]2)[CH:6]([CH2:8][CH3:9])[CH2:7]1.[CH3:82][N:83]1[CH2:84][CH2:85][CH2:86][C:87]1=[O:88].[CH3:89][CH2:90][O:91][C:92]([CH3:93])=[O:94].[Cl-:80].[Cl:46][c:47]1[c:48]([O:67][CH2:68][CH:69]([O:70][CH3:71])[O:72][CH3:73])[cH:49][cH:50][c:51]2[c:52]([OH:66])[cH:53][c:54](-[c:57]3[n:58][c:59]([NH:62][CH:63]([CH3:64])[CH3:65])[s:60][cH:61]3)[n:55][c:56]12.[Cs+:78].[Cs+:79].[Li+:81]>>[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH:10][C:11](=[O:12])[CH:13]2[N:14]([C:29]([CH:30]([C:31]([CH3:32])([CH3:33])[CH3:34])[NH:35][C:36](=[O:37])[O:38][CH:39]3[CH2:40][CH:41]4[CH2:42][CH:43]4[CH2:44]3)=[O:45])[CH2:15][CH:16]([O:66][c:52]3[c:51]4[cH:50][cH:49][c:48]([O:67][CH2:68][CH:69]([O:70][CH3:71])[O:72][CH3:73])[c:47]([Cl:46])[c:56]4[n:55][c:54](-[c:57]4[n:58][c:59]([NH:62][CH:63]([CH3:64])[CH3:65])[s:60][cH:61]4)[cH:53]3)[CH2:17]2)[CH:6]([CH2:8][CH3:9])[CH2:7]1

Participants

9

Reactant 8

HCID 312ChlorideHCID 8857Ethyl AcetateHCID 13387N-methyl-2-pyrrolidoneHCID 19660Carbonate IonHCID 28486Lithium ionHCID 104967Cesium cation2×HCID 766050501-{[1-[2-(Bicyclo[3.1.0]hex-3-yloxycarbonylamino)-3,3-dimethyl-butyryl]-4-(4-bromobenzenesulfonyloxy)pyrrolidine-2-carbonyl]amino}-2-ethyl-cyclopropanecarboxylic acid methyl esterHCID 178496098HCID 178496098, compound

Product 1

HCID 766049481-({1-[2-(Bicyclo[3.1.0]hex-3-yloxycarbonylamino)-3,3-dimethylbutyryl]-4-[8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-isopropylaminothiazol-4-yl)-quinolin-4-yloxy]pyrrolidine-2-carbonyl}amino)-2-ethylcyclopropanecarboxylic acid methyl ester

Sources & evidence

ORD record
ord-d829ba6ca8ba4bee95108d1654f5c02f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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