基本情報
- CAS
165314-98-7- 標準SMILES
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](Cc2cncs2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1- InChIKey
YBDSRUOJYXBXTK-GKIXMTHWSA-N- 分子式
- C34H45N7O5S3
- 平均分子量
- 728 g/mol
- 単同位体質量
- 727.26443108
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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-11-(phenylmethyl)-8-(5-thiazolylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
- IUPAC
- 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
名称と別名
165314-98-72,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-11-(phenylmethyl)-8-(5-thiazolylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-11-(phenylmethyl)-8-(5-thiazolylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-SCHEMBL7174097DTXSID60167901N-[(2S,4S,5S)-4-Hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamidethiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-thiazol-5-yl-pentyl]carbamate
データベース識別子
- CAS
165314-98-7- PubChem CID
- 482970
- DTXSID
DTXSID60167901
物性
構造計算による物性
- XLogP
- 5.1
- 極性表面積
- 243 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 11
- 回転可能結合数
- 18
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,040
関連反応
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