基本情報
- CAS
854755-48-9- 標準SMILES
COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C- InChIKey
NMNZCBCNNBOZGJ-MTXKAQRHSA-N- 分子式
- C49H65N7O7
- 平均分子量
- 864.1 g/mol
- 単同位体質量
- 863.49454744
名称と識別子
- 優先名称
- methyl N-[(1S)-1-[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
- IUPAC
- methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
- 英語名
- A 790742
- 分子式
- C49H65N7O7
- 分子量
- 864.08
名称と別名
A-790742CHEMBL470508methyl N-[(1S)-1-[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate854755-48-9SCHEMBL30601604NMNZCBCNNBOZGJ-MTXKAQRHSA-NBDBM50267295Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-5-((S)-2-(3-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanamido)-6-phenyl-1-(4-(pyridin-2-yl)phenyl)hexan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamatemethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamatemethyl(1S)-1-[({(1r,3s,4s)-3-hydroxy-4-{[(2s)-2-(3-{[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl}-2-oxo-1-imidazolidinyl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamate
物性
構造計算による物性
- XLogP
- 6
- 極性表面積
- 186 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 9
- 回転可能結合数
- 20
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,480
物理化学的性質
- 沸点
- 1060.5 · 1060.5±65.0 °C(Predicted)
- 比重(密度)
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.13 · 11.13±0.46(Predicted)
化学と産業
サプライヤー2 社
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
関連反応
1 件
化合物ノート
読み込み中…