Hydrochloric Acid → N-Butyl-N-(2-(2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)ethyl)-3-(3-(2-(4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl)phenethoxy)propanamide

HRID 1138942Notes

Reaction equation

HRID 1138942 reaction equation
[C:76](=[O:77])([OH:78])[O-:79].[C:81]([O:82][BH-:83]([O:84][C:85](=[O:86])[CH3:87])[O:88][C:89](=[O:90])[CH3:91])(=[O:92])[CH3:93].[CH2:13]([CH2:14][CH2:15][CH3:16])[N:17]([C:18]([CH2:19][CH2:20][O:21][CH2:22][CH2:23][c:24]1[cH:25][c:26]([CH2:30][CH2:31][N:32]2[CH2:33][CH2:34][C:35]3([CH2:36][N:37]([C:41](=[O:42])[c:43]4[n:44][c:45]([CH:48]([CH3:49])[CH3:50])[s:46][cH:47]4)[CH2:38][CH2:39][O:40]3)[CH2:51][CH2:52]2)[cH:27][cH:28][cH:29]1)=[O:53])[CH2:54][CH:55]([O:56][CH3:57])[O:58][CH3:59].[CH2:95]1[O:96][CH2:97][CH2:98][CH2:99]1.[CH3:100][N:101]1[CH2:102][CH2:103][CH2:104][C:105]1=[O:106].[ClH:60].[NH2:61][CH2:62][CH2:63][c:64]1[cH:65][cH:66][c:67]([OH:75])[c:68]2[c:69]1[O:70][CH2:71][C:72](=[O:74])[NH:73]2.[Na+:80].[Na+:94].[OH2:107].[OH2:1].[c:2]1([CH3:3])[cH:4][cH:5][c:6]([S:7]([OH:8])(=[O:9])=[O:10])[cH:11][cH:12]1>>[CH2:13]([CH2:14][CH2:15][CH3:16])[N:17]([C:18]([CH2:19][CH2:20][O:21][CH2:22][CH2:23][c:24]1[cH:25][c:26]([CH2:30][CH2:31][N:32]2[CH2:33][CH2:34][C:35]3([CH2:36][N:37]([C:41](=[O:42])[c:43]4[n:44][c:45]([CH:48]([CH3:49])[CH3:50])[s:46][cH:47]4)[CH2:38][CH2:39][O:40]3)[CH2:51][CH2:52]2)[cH:27][cH:28][cH:29]1)=[O:53])[CH2:54][CH2:55][NH:61][CH2:62][CH2:63][c:64]1[cH:65][cH:66][c:67]([OH:75])[c:68]2[c:69]1[O:70][CH2:71][C:72](=[O:74])[NH:73]2

Participants

11

Reactant 10

HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 962Water2×HCID 6101p-Toluenesulfonic acidHCID 8028TetrahydrofuranHCID 13387N-methyl-2-pyrrolidoneHCID 2724942TriacetoxyborohydrideHCID 249585358-(2-aminoethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-oneHCID 58168512N-Butyl-N-(2,2-dimethoxyethyl)-3-(3-(2-(4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl)phenethoxy)propanamide

Product 1

HCID 51036603N-Butyl-N-(2-(2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)ethyl)-3-(3-(2-(4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl)phenethoxy)propanamide

Sources & evidence

ORD record
ord-72e7759cea2f4f91a2cd425bb3201a0b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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