N-{[1-(tert-butyl)oxycarbonylmethyl-indole-2-cabonyl]valinyl}-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenyloxy)-pentanoic acid, tert-butyl ester (HCID 86756375)

基本情報

標準SMILES: CC(C)[C@H](NC(=O)c1cc2ccccc2n1CC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OC(C)(C)C)C(O)COc1c(F)c(F)cc(F)c1F
InChIKey: KRWHVAAIEZGZKG-BYQFEBCPSA-N
分子式: C35H43F4N3O8
平均分子量: 709.7 g/mol
単同位体質量: 709.29862799

名称と識別子

優先名称: N-{[1-(tert-butyl)oxycarbonylmethyl-indole-2-cabonyl]valinyl}-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenyloxy)-pentanoic acid, tert-butyl ester
IUPAC: tert-butyl 4-hydroxy-3-[[(2S)-3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carbonyl]amino]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

名称と別名

KRWHVAAIEZGZKG-BYQFEBCPSA-NN-{[1-(tert-butyl)oxycarbonylmethyl-indole-2-cabonyl]valinyl}-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenyloxy)-pentanoic acid, tert-butyl esterN-{[1-(tert-butyl)oxycarbonylmethyl-indole-2-cabonyl]valinyl}-3-amino4-hydroxy-5-(2,3,5,6-tetrafluorophenyloxy)-pentanoic acid, tert-butyl esterN-{[1-(tert-butyl)oxycarbonylmethyl-indole-2-carbonyl]valinyl}-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenyloxy)-pentanoic acid, tert-butyl ester

データベース識別子

PubChem CID: 86756375

物性

構造計算による物性

XLogP: 5.7
極性表面積: 145 Å²
水素結合供与体数: 3
水素結合受容体数: 12
回転可能結合数: 17
重原子数: 50
形式電荷: 0
複雑度: 1,170

化合物ノート

読み込み中…