HCID131720489

(5S)-9-Bromo-5-[p-tert-butoxycarbonylaminomethyl-o-(1-carboxy-1-hydroxymethyl) phenylcarbamoylmethyl]-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione

2-[2-[[2-[(12S)-7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl]acetyl]amino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-hydroxyacetic acid

C27H29BrN4O8617.4 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(C)(C)OC(=O)NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)c(C(O)C(=O)O)c1
InChIKey: QTKAEFIKRHWAJH-CISYCMJJSA-N
分子式: C27H29BrN4O8
平均分子量: 617.4 g/mol
单同位素质量: 616.11688

COMPUTED

结构计算性质

已同步

XLogP: 2.5
极性表面积: 174 Å²
氢键供体: 5
氢键受体: 8
可旋转键: 9
重原子: 40
形式电荷: 0
复杂度: 1,020

ALIASES

名称与别名

共 2 条

QTKAEFIKRHWAJH-CISYCMJJSA-N(5S)-9-Bromo-5-[p-tert-butoxycarbonylaminomethyl-o-(1-carboxy-1-hydroxymethyl) phenylcarbamoylmethyl]-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione

REACTIONS

参与反应

1 条

uspto-grants-1998_02 · 10.6084/m9.figshare.5104873.v1 · US05719152

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