(1-{4-[8-Chloro-2-(2,2-dimethoxy-ethoxy)-quinolin-4-yloxy]-2-[2-ethyl-1-(1-methyl-cyclopropoxysulfonylaminocarbonyl)-cyclopropylcarbamoyl]-pyrrolidine-1-carbonyl}-2,2-dimethyl-propyl)-carbamic acid tert-butyl ester (HCID 76605053)

基本情報

標準SMILES: CCC1CC1(NC(=O)C1CC(Oc2cc(OCC(OC)OC)nc3c(Cl)cccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIKey: BKIFFTOBDUMYHF-UHFFFAOYSA-N
分子式: C39H56ClN5O12S
平均分子量: 854.4 g/mol

名称と識別子

優先名称: (1-{4-[8-Chloro-2-(2,2-dimethoxy-ethoxy)-quinolin-4-yloxy]-2-[2-ethyl-1-(1-methyl-cyclopropoxysulfonylaminocarbonyl)-cyclopropylcarbamoyl]-pyrrolidine-1-carbonyl}-2,2-dimethyl-propyl)-carbamic acid tert-butyl ester
IUPAC: tert-butyl N-[1-[4-[8-chloro-2-(2,2-dimethoxyethoxy)quinolin-4-yl]oxy-2-[[2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

名称と別名

SCHEMBL3405772BKIFFTOBDUMYHF-UHFFFAOYSA-N(1-{4-[8-chloro-2-(2,2-dimethoxy-ethoxy)-quinolin-4-yloxy]-2-[2-ethyl-1-(1-methyl-cyclopropoxysulfonylaminocarbonyl)-cyclopropylcarbamoyl]-pyrrolidine-1-carbonyl}-2,2-dimethyl-propyl)-carbamic acid tert-butyl ester

データベース識別子

PubChem CID: 76605053

物性

構造計算による物性

XLogP: 5.4
極性表面積: 218 Å²
水素結合供与体数: 3
水素結合受容体数: 13
回転可能結合数: 19
重原子数: 58
形式電荷: 0
複雑度: 1,610

化合物ノート

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