methyl 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase编号: 162092
• 分子式: C32H45F3N6O8S
• 平均质量: 730.7953096
• 单一同位素质量: 730.29716809
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCOCCOCCOc1c(ccc(c1)C1(N=N1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C32H45F3N6O8S/c1-46-29(44)22-11-10-21(31(40-41-31)32(33,34)35)19-24(22)49-18-17-48-16-15-47-14-13-37-27(43)8-3-2-6-12-36-26(42)9-5-4-7-25-28-23(20-50-25)38-30(45)39-28/h10-11,19,23,25,28H,2-9,12-18,20H2,1H3,(H,36,42)(H,37,43)(H2,38,39,45)/t23-,25-,28-/m0/s1
• InChIKey: SLPKYZNNPUDEAL-AGJHTDJMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC传统名: methyl 2-(2-{2-[2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)ethoxy]ethoxy}ethoxy)-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• 别名: 2-[2-[2-[2-[6-(Biotinylaminohexanoyl]aminoethoxy]ethoxy]ethoxy]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid, Methyl Ester

登记号

• PubChem SID: 162256227
• PubChem CID: 71313991

理论计算性质

• Acid pKa: 13.487844
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 2.8896854
• LogD (pH = 7.4): 2.8896873
• Log P: 2.8896878
• 摩尔折射率: 176.5685 cm^3
• 极化性: 67.87171 Å^3
• 极化表面积: 178.04 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B394858

A cross-linking, biotin-labelled compound.

参考文献

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)