基本情報
- CAS
161186-51-2- 標準SMILES
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1- InChIKey
KBEORHYUNGNGSC-FSYSLULESA-N- 分子式
- C46H57N7O7
- 平均分子量
- 820 g/mol
- 単同位体質量
- 819.43194718
名称と識別子
- 優先名称
- (2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide
- IUPAC
- benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
名称と別名
161186-51-2(2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((benzyloxy)carbonyl)tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamideDTXSID70167078RefChem:206780DTXCID0089569Statine deriv. 50BDBM967CHEMBL64958(2R,3S,4S)-N-[2-(4-Methoxybenzylamine)-4-[[N-[(benzyloxy)carbonyl]tert-leucine]amino]-3-hydroxy-5- phenylpentanoyl]valine (2-benzimidazolyl)methylamideBenzyl [(2S)-1-{[(2S,3R,4R)-5-{[(2S)-1-{[(1H-1,3-benzimidazol-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl]amino}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-5-oxo-1-phenylpentan-2-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-4-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamoyl]-2,2-dimethyl-propyl]carbamatebenzyl N-[(1S)-1-{[(2S,3R,4R)-4-{[(1S)-1-[(1H-1,3-benzodiazol-2-ylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate
データベース識別子
物性
構造計算による物性
- XLogP
- 6.2
- 極性表面積
- 196 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 9
- 回転可能結合数
- 21
- 重原子数
- 60
- 形式電荷
- 0
- 複雑度
- 1,340
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