基本情報
- CAS
169168-35-8- 標準SMILES
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O- InChIKey
ZYXJGWBYPOHODT-JCHHYUSOSA-N- 分子式
- C30H47N3O6S3
- 平均分子量
- 641.9 g/mol
- 単同位体質量
- 641.26269975
名称と識別子
- 優先名称
- [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
- IUPAC
- [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
名称と別名
LY-326188169168-35-8LY326188LY 326188CHEMBL97585[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate5-(3(R)-(((2(R)-cis-Isopropyl-1,1-dioxotetrahydrothienyl-3(R)-oxy)carbonyl)amino)-4-(phenylthio)-2(R)-hydroxybutyl)-N-(1,1-dimethylethyl)octahydrothieno(3,2-c)pyridine-6(R)-carboxamide5-[3(R)-[[(2(R)-cis-Isopropyl-1,1-dioxotetrahydrothienyl-3(R)-oxy)carbonyl]amino]-4-(phenylthio)-2(R)-hydroxybutyl]-N-(1,1-dimethylethyl)octahydrothieno[3,2-c]pyridine-6(R)-carboxamideorb1696264DTXSID90168668BDBM50285980AKOS040752787
名称をさらに表示
(2R,3R)-2-isopropyl-1,1-dioxidotetrahydrothiophen-3-yl ((2R,3R)-4-((3aR,6S,7aS)-6-(tert-butylcarbamoyl)hexahydrothieno[3,2-c]pyridin-5(4H)-yl)-3-hydroxy-1-(phenylthio)butan-2-yl)carbamateT33012(2R,3R)-1,1-Dioxo-2-(propan-2-yl)-1lambda~6~-thiolan-3-yl [(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)hexahydrothieno[3,2-c]pyridin-5(4H)-yl]-3-hydroxy-1-(phenylsulfanyl)butan-2-yl]carbamate[(1R,2R)-3-((3aR,6S,7aS)-6-tert-Butylcarbamoyl-hexahydro-thieno[3,2-c]pyridin-5-yl)-2-hydroxy-1-phenylsulfanylmethyl-propyl]-carbamic acid (2R,3R)-2-isopropyl-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl ester[(2R,3R)-2-isopropyl-1,1-dioxo-thiolan-3-yl] N-[(1R,2R)-3-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamate
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 184 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 9
- 回転可能結合数
- 12
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 1,020
関連反応
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