Potassium Cation → 2,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

HRID 157834Notes

Reaction equation

HRID 157834 reaction equation
[CH2:63]1[O:64][CH2:65][CH2:66][CH2:67]1.[CH3:44][CH2:45][N:46]([CH2:47][CH3:48])[CH2:49][CH3:50].[CH3:51][CH2:52][O:53][C:54](=[O:55])[CH3:56].[K+:57].[K+:58].[NH2:1][CH:2]([C:3](=[O:4])[NH:5][CH2:6][CH2:7][CH2:8][CH:9]([CH2:10][OH:11])[N:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[S:17](=[O:18])(=[O:19])[c:20]1[cH:21][cH:22][c:23]([NH2:26])[cH:24][cH:25]1)[CH2:27][c:28]1[cH:29][cH:30][cH:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]12.[O-:59][C:60]([O-:61])=[O:62].[OH:38][CH2:39][C:40]([F:41])([F:42])[F:43]>>[NH:1]([CH:2]([C:3](=[O:4])[NH:5][CH2:6][CH2:7][CH2:8][CH:9]([CH2:10][OH:11])[N:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[S:17](=[O:18])(=[O:19])[c:20]1[cH:21][cH:22][c:23]([NH2:26])[cH:24][cH:25]1)[CH2:27][c:28]1[cH:29][cH:30][cH:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]12)[C:52]([O:38][CH2:39][C:40]([F:41])([F:42])[F:43])=[O:53]

Participants

8

Reactant 7

HCID 813Potassium Cation2×HCID 64092,2,2-TrifluoroethanolHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 18009027Bes(4-NH2)-DL-N(iBu)Orn(1)-ol.H-DL-1Nal-(1)

Product 1

HCID 686495722,2,2-trifluoroethyl N-[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

Sources & evidence

ORD record
ord-cd0673b8285f4709a2cc7a29bdef6039
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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