Acetic Acid → 1-({1-[2-(Bicyclo[3.1.0]hex-3-yloxycarbonylamino)-3,3-dimethylbutyryl]-4-[8-chloro-2-(2-isopropylaminothiazol-4-yl)-7-(2-morpholin-4-yl-ethoxy)quinolin-4-yloxy]pyrrolidine-2-carbonyl}-amino)-2-ethyl-cyclopropanecarboxylic acid methyl ester

HRID 667825Notes

Reaction equation

HRID 667825 reaction equation
[C:70]([O:71][BH-:72]([O:73][C:74](=[O:75])[CH3:76])[O:77][C:78](=[O:79])[CH3:80])(=[O:81])[CH3:82].[CH2:64]1[CH2:65][O:66][CH2:67][CH2:68][NH:69]1.[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH:10][C:11](=[O:12])[CH:13]2[N:14]([C:46]([CH:47]([C:48]([CH3:49])([CH3:50])[CH3:51])[NH:52][C:53](=[O:54])[O:55][CH:56]3[CH2:57][CH:58]4[CH2:59][CH:60]4[CH2:61]3)=[O:62])[CH2:15][CH:16]([O:18][c:19]3[cH:20][c:21](-[c:37]4[n:38][c:39]([NH:42][CH:43]([CH3:44])[CH3:45])[s:40][cH:41]4)[n:22][c:23]4[c:24]([Cl:36])[c:25]([O:29][CH2:30][CH:31]([O:32][CH3:33])[O:34][CH3:35])[cH:26][cH:27][c:28]34)[CH2:17]2)[CH:6]([CH2:8][CH3:9])[CH2:7]1.[CH3:89][C:90](=[O:91])[OH:92].[ClH:63].[Na+:83].[Na+:88].[O-:84][C:85]([OH:86])=[O:87].[OH2:93]>>[CH3:1][O:2][C:3](=[O:4])[C:5]1([NH:10][C:11](=[O:12])[CH:13]2[N:14]([C:46]([CH:47]([C:48]([CH3:49])([CH3:50])[CH3:51])[NH:52][C:53](=[O:54])[O:55][CH:56]3[CH2:57][CH:58]4[CH2:59][CH:60]4[CH2:61]3)=[O:62])[CH2:15][CH:16]([O:18][c:19]3[cH:20][c:21](-[c:37]4[n:38][c:39]([NH:42][CH:43]([CH3:44])[CH3:45])[s:40][cH:41]4)[n:22][c:23]4[c:24]([Cl:36])[c:25]([O:29][CH2:30][CH2:31][N:69]5[CH2:64][CH2:65][O:66][CH2:67][CH2:68]5)[cH:26][cH:27][c:28]34)[CH2:17]2)[CH:6]([CH2:8][CH3:9])[CH2:7]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 962WaterHCID 8083MorpholineHCID 2724942TriacetoxyborohydrideHCID 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

Product 1

HCID 766051261-({1-[2-(Bicyclo[3.1.0]hex-3-yloxycarbonylamino)-3,3-dimethylbutyryl]-4-[8-chloro-2-(2-isopropylaminothiazol-4-yl)-7-(2-morpholin-4-yl-ethoxy)quinolin-4-yloxy]pyrrolidine-2-carbonyl}-amino)-2-ethyl-cyclopropanecarboxylic acid methyl ester

Sources & evidence

ORD record
ord-7bc92b64ebd74694a0f20ecf620cf91a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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