tert-butyl 3-[N-((1R)-2-{4-[2-({2-[(tert-butoxy) carbonylamino]ethyl}amino)phenyl]piperazinyl}-1-[(4-chlorophenyl)methyl]-2-oxoethyl)carbamoyl](3S)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
基本情報
- 標準SMILES
CC(C)(C)OC(=O)NCCNc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1- InChIKey
GVDMIKZYVYQLFT-OQBISYOISA-N- 分子式
- C41H53ClN6O6
- 平均分子量
- 761.3 g/mol
- 単同位体質量
- 760.3715111
名称と識別子
- 優先名称
- tert-butyl 3-[N-((1R)-2-{4-[2-({2-[(tert-butoxy) carbonylamino]ethyl}amino)phenyl]piperazinyl}-1-[(4-chlorophenyl)methyl]-2-oxoethyl)carbamoyl](3S)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
- IUPAC
- tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
名称と別名
SCHEMBL4511489GVDMIKZYVYQLFT-OQBISYOISA-Ntert-butyl 3-[N-((1R)-2-{4-[2-({2-[(tert-butoxy) carbonylamino]ethyl}amino)phenyl]piperazinyl}-1-[(4-chlorophenyl)methyl]-2-oxoethyl)carbamoyl](3S)-1,2,3,4-tetrahydroisoquinoline-2-carboxylatetert-butyl 3-[n-((1r)-2-{4-[2-({2-[(tert-butoxy)carbonylamino]-ethyl}amino)phenyl]-piperazinyl}-1-[(4-chlorophenyl)-methyl]-2-oxoethyl)-carbamoyl](3s)-1,2,3,4-tetrahydro-isoquinoline-2-carboxylatetert-butyl 3-[n-((1r)-2-{4-[2-({2-[(tert-butoxy)carbonylamino]ethyl}amino)phenyl]-piperazinyl}-1-[(4-chlorophenyl)methyl]-2-oxoethyl)-carbamoyl](3s)-1,2,3,4-tetrahydroisoquinoline-2-carboxylatetert-butyl 3-[N-((1R)-2-{4-[2-({2-[(tert-butoxy)carbonylamino]ethyl}amino)phenyl]piperazinyl}-1-[(4-chlorophenyl)methyl]-2-oxoethyl)carbamoyl](3S)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
データベース識別子
- PubChem CID
- 69073578
物性
構造計算による物性
- XLogP
- 6.4
- 極性表面積
- 133 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 8
- 回転可能結合数
- 14
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,260
関連反応
6 件
化合物ノート
読み込み中…