1-fluoromethyl 4-methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]butanedioate

• ChemBase编号: 106530
• 分子式: C43H45FN4O17
• 平均质量: 908.8324032
• 单一同位素质量: 908.27637422
• SMILES: COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)c1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(c2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)OCF
• Canonical SMILES: FCOC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)CC(=O)OC)CCC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C43H45FN4O17/c1-20(2)36(40(57)47-30(18-35(53)62-5)42(59)63-19-44)48-38(55)28(12-13-33(51)60-3)45-39(56)29(17-34(52)61-4)46-37(54)21-6-9-25-24(14-21)41(58)65-43(25)26-10-7-22(49)15-31(26)64-32-16-23(50)8-11-27(32)43/h6-11,14-16,20,28-30,36,49-50H,12-13,17-19H2,1-5H3,(H,45,56)(H,46,54)(H,47,57)(H,48,55)/t28-,29-,30-,36-/m0/s1
• InChIKey: ZTQHFLGLJUOJCR-MRLKSMNNSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoromethyl 4-methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]butanedioate
• IUPAC传统名: 1-fluoromethyl 4-methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]butanedioate
• 别名: FAM-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-FMK; FAM-D(OMe)E(OMe)VD(OMe)-FMK; FAM-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-Fluoromethylketone

登记号

• PubChem SID: 162105512
• PubChem CID: 25108696

理论计算性质

• Acid pKa: 8.717033
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): 1.4062147
• LogD (pH = 7.4): 1.385935
• Log P: 1.4064765
• 摩尔折射率: 218.32 cm^3
• 极化性: 84.62717 Å^3
• 极化表面积: 297.59 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false