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Diisopropylethylamine → {2-[4-(2-tert-Butoxycarbonylamino-2-cyclohexyl-acetyl)-6-(6-fluoro-1H-indol-3-yl)-hexahydro-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxo-ethyl}-carbamic acid tert-butyl ester

HRID 1949660
ノート
印刷プレビュー

反応式

HRID 1949660 の反応式
[NH:1]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[C@H:2]([C:9](O)=[O:10])[CH:3]1[CH2:8][CH2:7][CH2:6][CH2:5][CH2:4]1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.[C:52]([O:56][C:57](=[O:86])[NH:58][CH:59]([CH:80]1[CH2:85][CH2:84][CH2:83][CH2:82][CH2:81]1)[C:60]([N:62]1[CH2:66][CH2:65][CH:64]2[NH:67][CH2:68][CH:69]([C:70]3[C:78]4[C:73](=[CH:74][C:75]([F:79])=[CH:76][CH:77]=4)[NH:72][CH:71]=3)[CH:63]12)=[O:61])([CH3:55])([CH3:54])[CH3:53]>CN1C(=O)CCC1.C(OCC)C>[C:52]([O:56][C:57](=[O:86])[NH:58][CH:59]([CH:80]1[CH2:81][CH2:82][CH2:83][CH2:84][CH2:85]1)[C:60]([N:62]1[CH2:66][CH2:65][CH:64]2[N:67]([C:9](=[O:10])[CH:2]([NH:1][C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH:3]3[CH2:8][CH2:7][CH2:6][CH2:5][CH2:4]3)[CH2:68][CH:69]([C:70]3[C:78]4[C:73](=[CH:74][C:75]([F:79])=[CH:76][CH:77]=4)[NH:72][CH:71]=3)[CH:63]12)=[O:61])([CH3:55])([CH3:53])[CH3:54]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 81531DiisopropylethylamineHCID 7004938N-(tert-Butoxycarbonyl)-L-cyclohexylglycineHCID 9886157Methanaminium, N-((dimethylamino)(3H-1,2,3-triazolo(4,5-b)pyridin-3-yloxy)methylene)-N-methyl-, hexafluorophosphate(1-) (1:1)HCID 67410158HCID 67410158、化合物

生成物 1

HCID 67407842
{2-[4-(2-tert-Butoxycarbonylamino-2-cyclohexyl-acetyl)-6-(6-fluoro-1H-indol-3-yl)-hexahydro-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxo-ethyl}-carbamic acid tert-butyl ester
収率 82.4%

試薬・触媒・溶媒 2

HCID 3283Diethyl Ether溶媒HCID 13387N-methyl-2-pyrrolidone溶媒

反応条件

温度
0 °C

実験手順

To a solution containing Boc-Chg-OH (167 mg, 0.64 mmol) in anhydrous NMP (6 mL) was cooled to 0° C. HATU (247 mg, 0.64 mmol) and DIPEA (94 mg, 0.73 mmol) were added followed by the addition of crude 49 (300 mg, 0.62 mmol). The reaction mixture was slowly warmed to ambient temperature. After 16 h, the reaction mixture was diluted with diethyl ether and washed successively with water, 1M HCl, water, aqueous NaHCO3, and brine, dried over anhydrous Na2SO4, filtered, and concentrated. The crude product was purified by flash silica gel chromatography (2:1-1:1 hexanes/EtOAc) to afford 370 mg (82%) of 121 as a white solid. 1H NMR (300 MHz, CDCl3), mixture of rotomers: δ8.32 (dd, J=5.4, 8.7 Hz, 0.4H, minor rotomer), 8.21 (dd, J=5.7, 9.0 Hz, 1.6H, major rotomer), 8.12 (br s, 0.4H), 8.06 (br s, 1.6H), 7.06 (m, 2H), 7.01 (m, 2H), 6.98 (m, 2H), 6.94 (m, 2H), 5.31 (app d, J=9.3 Hz, 2H), 5.22 (app d, J=9.6 Hz, 2H), 4.60 (d, J=5.1 Hz, 2H), 4.46-4.32 (m, 10H), 4.04 (d, J=5.7 Hz, 2H), 3.64 (dd, J=6.0, 10.8 Hz, 2H), 3.33 (m, 2H), 2.43 (dd, J=5.4, 13.4 Hz, 2H), 1.89-1.55 (m, 10H), 1.47 (s, 3.6H, minor rotomer), 1.44 (s, 14.4H, major rotomer), 1.28-1.02 (m, 10H) ppm. Mass spectrum, m/z [724.5] (M+H)+.

後処理

  1. temperatureThe reaction mixture was slowly warmed to ambient temperature
  2. washwashed successively with water, 1M HCl, water, aqueous NaHCO3, and brine
  3. dry with materialdried over anhydrous Na2SO4
  4. filtrationfiltered
  5. concentrationconcentrated
  6. customThe crude product was purified by flash silica gel chromatography (2:1-1:1 hexanes/EtOAc)

出典と根拠

ORDレコード
ord-67f0b78b93494876b797fe82051bb04d
出典データセット
uspto-grants-2013_03
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08399683B2

反応ノート

読み込み中…

このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート