基本情報
- CAS
198904-13-1- 標準SMILES
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nnn(C)n2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C- InChIKey
BFKMYBHUMHOWJH-YVHASNINSA-N- 分子式
- C35H51N9O7
- 平均分子量
- 709.8 g/mol
- 単同位体質量
- 709.391145
名称と識別子
- 優先名称
- Cgp 75176
- IUPAC
- methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
名称と別名
CGP 75176198904-13-1RefChem:918312CHEMBL115673methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate1-(4-(2-Methyl-2H-tetrazol-5-yl)-phenyl)-4(S)-hydroxy-5(S)-2,5-bis(N-(N-methoxycarbonyl-(L)-tert-leucyl)amino)-6-phenyl-2-azahexane2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-6-((4-(2-methyl-2H-tetrazol-5-yl)phenyl)methyl)-4,11-dioxo-9-(phenylmethyl)-, dimethyl ester, (3S,8S,9S,12S)-1-[4-(2-Methyl-2H-tetrazol-5-yl)-phenyl]-4(S)-hydroxy-5(S)-2,5-bis[N-(N-methoxycarbonyl-(L)-tert-leucyl)amino]-6-phenyl-2-azahexane2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-6-[[4-(2-methyl-2H-tetrazol-5-yl)phenyl]methyl]-4,11-dioxo-9-(phenylmethyl)-, dimethyl ester, (3S,8S,9S,12S)-SCHEMBL29623989DTXSID50941752BDBM50066475
名称をさらに表示
((S)-1-{N''-[(2S,3S)-2-Hydroxy-3-((S)-2-methoxycarbonylamino-3,3-dimethyl-butyrylamino)-4-phenyl-butyl]-N''-[4-(2-methyl-2H-tetrazol-5-yl)-benzyl]-hydrazinocarbonyl}-2,2-dimethyl-propyl)-carbamic acid methyl ester(2S)-N-[(2S,3S)-3-Hydroxy-4-(2-[(2S)-1-hydroxy-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutylidene]-1-{[4-(2-methyl-2H-tetrazol-5-yl)phenyl]methyl}hydrazin-1-yl)-1-phenylbutan-2-yl]-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutanimidic acidmethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamateN-{3-Hydroxy-4-[2-(1-hydroxy-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutylidene)-1-{[4-(2-methyl-2H-tetrazol-5-yl)phenyl]methyl}hydrazinyl]-1-phenylbutan-2-yl}-2-{[hydroxy(methoxy)methylidene]amino}-3,3-dimethylbutanimidic acid
データベース識別子
- CAS
198904-13-1- PubChem CID
- 467972
- DTXSID
DTXSID50941752- ChEMBL
CHEMBL115673- Nikkaji
- J1.006.726J
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 202 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
- 18
- 重原子数
- 51
- 形式電荷
- 0
- 複雑度
- 1,130
化学と産業
薬理情報
MeSH Pharmacological ClassificationInhibitors of HIV PROTEASE, an enzyme required for production of proteins needed for viral assembly.
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