基本情報
- CAS
165315-35-5- 標準SMILES
CC(C)c1nc(CN(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1- InChIKey
NZUSTOPOZPROGL-RONNFESSSA-N- 分子式
- C41H55N7O7S2
- 平均分子量
- 822.1 g/mol
- 単同位体質量
- 821.3604391
名称と識別子
- 優先名称
- 2,3,5,8,13-Pentaazatetradecanedioic acid, 11-hydroxy-6-(1-methylethyl)-3-((2-(1-methylethyl)-4-thiazolyl)methyl)-4,7-dioxo-9,12-bis(phenylmethyl)-, 1-(1,1-dimethylethyl) 14-(5-thiazolylmethyl) ester, (6S-(6R*,9R*,11R*,12R*))-
- IUPAC
- tert-butyl N-[[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]carbamate
名称と別名
165315-35-52,3,5,8,13-Pentaazatetradecanedioic acid, 11-hydroxy-6-(1-methylethyl)-3-((2-(1-methylethyl)-4-thiazolyl)methyl)-4,7-dioxo-9,12-bis(phenylmethyl)-, 1-(1,1-dimethylethyl) 14-(5-thiazolylmethyl) ester, (6S-(6R*,9R*,11R*,12R*))-2,3,5,8,13-Pentaazatetradecanedioic acid, 11-hydroxy-6-(1-methylethyl)-3-[[2-(1-methylethyl)-4-thiazolyl]methyl]-4,7-dioxo-9,12-bis(phenylmethyl)-, 1-(1,1-dimethylethyl) 14-(5-thiazolylmethyl) ester, [6S-(6R*,9R*,11R*,12R*)]-SCHEMBL7179730DTXSID50167930NZUSTOPOZPROGL-RONNFESSSA-N(2S,3S,5S)-5-(N-(N-((N-(tert-butyloxycarbonyl-amino)-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexanetert-Butyl 2-{[(2S)-1-{[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}hydrazine-1-carboxylatethiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-4-[[(2S)-2-[[(tert-butoxycarbonylamino)-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate
物性
構造計算による物性
- XLogP
- 6.9
- 極性表面積
- 241 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 11
- 回転可能結合数
- 20
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,260
関連反応
23 件
化合物ノート
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