Hydrochloric Acid → 5-(3,3-Dimethyl-but-1-ynyl)-3-[[4-(1-methoxy-1-oxo-1lambda5-phosphinan-4-ylamino)-cyclohexyl]-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid

HRID 90657Notes

Reaction equation

HRID 90657 reaction equation
[C:43]([O:44][BH-:45]([O:46][C:47](=[O:48])[CH3:49])[O:50][C:51](=[O:52])[CH3:53])(=[O:54])[CH3:55].[CH3:33][O:34][P:35]1(=[O:42])[CH2:36][CH2:37][C:38](=[O:41])[CH2:39][CH2:40]1.[CH3:62][CH2:63][O:64][C:65]([CH3:66])=[O:67].[ClH:1].[NH2:2][CH:3]1[CH2:4][CH2:5][CH:6]([N:9]([C:10](=[O:11])[CH:12]2[CH2:13][CH2:14][CH:15]([CH3:18])[CH2:16][CH2:17]2)[c:19]2[c:20]([C:30](=[O:31])[OH:32])[s:21][c:22]([C:24]#[C:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:23]2)[CH2:7][CH2:8]1.[Na+:56].[O:57]=[CH:58][N:59]([CH3:60])[CH3:61]>>[NH:2]([CH:3]1[CH2:4][CH2:5][CH:6]([N:9]([C:10](=[O:11])[CH:12]2[CH2:13][CH2:14][CH:15]([CH3:18])[CH2:16][CH2:17]2)[c:19]2[c:20]([C:30](=[O:31])[OH:32])[s:21][c:22]([C:24]#[C:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:23]2)[CH2:7][CH2:8]1)[CH:38]1[CH2:37][CH2:36][P:35]([O:34][CH3:33])(=[O:42])[CH2:40][CH2:39]1

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 2724942TriacetoxyborohydrideHCID 110737321-Methoxyphosphinan-4-one 1-oxideHCID 670348363-[(4-Aminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

Product 1

HCID 529171495-(3,3-Dimethyl-but-1-ynyl)-3-[[4-(1-methoxy-1-oxo-1lambda5-phosphinan-4-ylamino)-cyclohexyl]-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid

Sources & evidence

ORD record
ord-478e8790a49442d6a7c4d70182ee2c9a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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