Acetic Acid → 1-(2-{[6-({5-[{2-([tert-Butoxycarbonyl)(methyl)amino]ethyl}(methyl)carbamoyl]-4-methylthiophen-2-yl}amino)hexanoyl](methyl)amino}ethyl)piperidin-4-yl biphenyl-2-ylcarbamate

HRID 160418Notes

Reaction equation

HRID 160418 reaction equation
[BH4-:71].[C:57]([O:58][BH-:59]([O:60][C:61](=[O:62])[CH3:63])[O:64][C:65](=[O:66])[CH3:67])(=[O:68])[CH3:69].[CH2:73]([Cl:74])[Cl:75].[CH3:76][C:77](=[O:78])[OH:79].[NH2:35][c:36]1[cH:37][c:38]([CH3:56])[c:39]([C:41](=[O:42])[N:43]([CH2:44][CH2:45][N:46]([C:47]([O:48][C:49]([CH3:50])([CH3:51])[CH3:52])=[O:53])[CH3:54])[CH3:55])[s:40]1.[Na+:70].[Na+:72].[c:1]1(-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[c:2]([NH:7][C:8]([O:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:16][CH2:17][N:18]([C:19]([CH2:20][CH2:21][CH2:22][CH2:23][CH:24]=[O:25])=[O:26])[CH3:27])[CH2:14][CH2:15]2)=[O:28])[cH:3][cH:4][cH:5][cH:6]1>>[c:1]1(-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[c:2]([NH:7][C:8]([O:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:16][CH2:17][N:18]([C:19]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][NH:35][c:36]3[cH:37][c:38]([CH3:56])[c:39]([C:41](=[O:42])[N:43]([CH2:44][CH2:45][N:46]([C:47]([O:48][C:49]([CH3:50])([CH3:51])[CH3:52])=[O:53])[CH3:54])[CH3:55])[s:40]3)=[O:26])[CH3:27])[CH2:14][CH2:15]2)=[O:28])[cH:3][cH:4][cH:5][cH:6]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 28123BorohydrideHCID 2724942TriacetoxyborohydrideHCID 86663471tert-Butyl (2-{[(5-amino-3-methylthiophen-2-yl)carbonyl](methyl)amino}ethyl)methylcarbamateHCID 867619011-{2-[Methyl(6-oxohexanoyl)amino]ethyl}piperidin-4-yl biphenyl-2-ylcarbamate

Product 1

HCID 666713931-(2-{[6-({5-[{2-([tert-Butoxycarbonyl)(methyl)amino]ethyl}(methyl)carbamoyl]-4-methylthiophen-2-yl}amino)hexanoyl](methyl)amino}ethyl)piperidin-4-yl biphenyl-2-ylcarbamate

Sources & evidence

ORD record
ord-a2dbfe664c224cad8f482d26e68d83bd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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