基本情報
- CAS
165315-15-1- 標準SMILES
CCc1nc(CN(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)co1- InChIKey
MWULJCADXCDICM-UDRKEFQJSA-N- 分子式
- C36H46N6O6S
- 平均分子量
- 690.9 g/mol
- 単同位体質量
- 690.31995438
名称と識別子
- 優先名称
- 2,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
- IUPAC
- 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethyl-1,3-oxazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
名称と別名
165315-15-12,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-2,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-SCHEMBL7095275DTXSID70167912N~2~-{[(2-Ethyl-1,3-oxazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-L-valinamidethiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-4-[[(2S)-2-[[(2-ethyloxazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate
データベース識別子
- CAS
165315-15-1- PubChem CID
- 482945
- DTXSID
DTXSID70167912
物性
構造計算による物性
- XLogP
- 5.1
- 極性表面積
- 187 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 18
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,010
関連反応
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