基本情報
- CAS
165315-22-0- 標準SMILES
CC(C)[C@H](NC(=O)N(C)Cc1csc(N2CCCC2)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccno1- InChIKey
MLXKVGQYRYFUKV-UYDQTSAYSA-N- 分子式
- C38H49N7O6S
- 平均分子量
- 731.9 g/mol
- 単同位体質量
- 731.34650329
名称と識別子
- 優先名称
- 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
- IUPAC
- 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
名称と別名
165315-22-02,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-[2-(1-pyrrolidinyl)-4-thiazolyl]-, 5-isoxazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-SCHEMBL7178770DTXSID70167917MLXKVGQYRYFUKV-UYDQTSAYSA-N(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1 -pyrrolidinyl)-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1-pyrrolidinyl)-4-thiazolyl)methyl) amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1-pyrrolidinyl)-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane(2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1-pyrrolidinyl)-4thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexaneisoxazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-3-methyl-2-[[methyl-[(2-pyrrolidin-1-ylthiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamateN-[(2S,4S,5S)-4-Hydroxy-5-({[(1,2-oxazol-5-yl)methoxy]carbonyl}amino)-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
データベース識別子
- CAS
165315-22-0- PubChem CID
- 482952
- DTXSID
DTXSID70167917
物性
構造計算による物性
- XLogP
- 5.2
- 極性表面積
- 190 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
- 18
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 1,100
関連反応
21 件
化合物ノート
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