N-Butyl-4-chloro-N-(3,4-dichlorobenzyl)-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(8-(2-morpholinoethoxy)naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide (HCID 86718910)

基本情報

標準SMILES: CCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: ZMRWBGKVEDVSJF-LHEWISCISA-N
分子式: C50H51Cl3N6O8S
平均分子量: 1,002.4 g/mol
単同位体質量: 1,000.255467

名称と識別子

優先名称: N-Butyl-4-chloro-N-(3,4-dichlorobenzyl)-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(8-(2-morpholinoethoxy)naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide
IUPAC: N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide

名称と別名

SCHEMBL14061128ZMRWBGKVEDVSJF-LHEWISCISA-NN-Butyl-4-chloro-N-(3,4-dichlorobenzyl)-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(8-(2-morpholinoethoxy)naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide

データベース識別子

PubChem CID: 86718910

物性

構造計算による物性

XLogP: 8.4
極性表面積: 172 Å²
水素結合供与体数: 2
水素結合受容体数: 10
回転可能結合数: 16
重原子数: 68
形式電荷: 0
複雑度: 1,800

化合物ノート

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