基本情報
- 標準SMILES
CCC[C@H](O)[C@H](CN(Cc1ccc(C)cc1C)C(=O)OCc1ccccc1)NC(=O)CC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1- InChIKey
UAFCSFVPRVJFTM-ACHIHNKUSA-N- 分子式
- C38H47F3N4O7
- 平均分子量
- 728.8 g/mol
名称と識別子
- 優先名称
- (3-{2-[(1S,2S)-1-{[benzyloxycarbonyl-(2,4-dimethyl-benzyl)-amino]-methyl}-2-hydroxy-pentylcarbamoyl]-acetylamino}-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester
- IUPAC
- benzyl N-[(2,4-dimethylphenyl)methyl]-N-[(2S,3S)-3-hydroxy-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoyl]amino]hexyl]carbamate
名称と別名
(3-{2-[(1S,2S)-1-{[benzyloxycarbonyl-(2,4-dimethyl-benzyl)-amino]-methyl}-2-hydroxy-pentylcarbamoyl]-acetylamino}-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl esterSCHEMBL5034042(3-{2-[(1S, 2S)-1-{[benzyloxycarbonyl-(2,4-dimethyl-benzyl)-amino]-methyl}-2-hydroxy-pentylcarbamoyl]-acetylamino}-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester(3-{2-[(1S,2S)-1{[benzyloxycarbonyl-(2,4-dimethyl-benzyl)-amino]-methyl}-2-hydroxy-pentylcarbamoyl]-acetylamino}-5-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester
データベース識別子
- PubChem CID
- 69287464
物性
構造計算による物性
- XLogP
- 6.9
- 極性表面積
- 146 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 10
- 回転可能結合数
- 17
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 1,160
実験および物理化学的性質
Exact Mass728.33968434 Da
Molecular Weight728.8 g/mol
Monoisotopic Mass728.33968434 Da
Compound Is CanonicalizedYes
関連反応
4 件
化合物ノート
読み込み中…