基本情報
- CAS
135467-17-3- 標準SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)O- InChIKey
ADXHQLZNZBMXKP-MSQJMBMRSA-N- 分子式
- C41H61N5O11
- 平均分子量
- 799.9 g/mol
- 単同位体質量
- 799.43675778
名称と識別子
- 優先名称
- Cbz-Tyr-Val-Sta-Ala-Sta-OH
- IUPAC
- (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
名称と別名
Cbz-Tyr-Val-Sta-Ala-Sta-OH135467-17-3Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-L-Valinamide, N-((phenylmethoxy)carbonyl)-L-tyrosyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-Pepstatin A, 1-[N-[(phenylmethoxy)carbonyl]-L-tyrosine]-L-Valinamide, N-[(phenylmethoxy)carbonyl]-L-tyrosyl-N-[4-[[2-[[1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-, [1S-[1R*,2R*,4[R*[R*(R*)]]]]-DTXSID30929013(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid(5S,8S,11S,12S,16S,19S,20S)-3,6,9,12,14,17,20-Heptahydroxy-5-[(4-hydroxyphenyl)methyl]-16-methyl-11,19-bis(2-methylpropyl)-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,15,18-pentaazadocosa-3,6,9,14,17-pentaen-22-oic acid3,6,9,12,14,17,20-Heptahydroxy-5-[(4-hydroxyphenyl)methyl]-16-methyl-11,19-bis(2-methylpropyl)-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,15,18-pentaazadocosa-3,6,9,14,17-pentaen-22-oic acid
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 253 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 11
- 回転可能結合数
- 24
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,280
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