6-[6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide

• ChemBase编号: 162110
• 分子式: C31H56N6O7S3
• 平均质量: 721.00734
• 单一同位素质量: 720.33726116
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(NCCCCCC(=O)NCCCCCC(=O)NCCSS(=O)(=O)C)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C31H56N6O7S3/c1-47(43,44)46-22-21-35-29(41)16-7-4-12-19-33-27(39)14-5-2-10-18-32-26(38)15-6-3-11-20-34-28(40)17-9-8-13-25-30-24(23-45-25)36-31(42)37-30/h24-25,30H,2-23H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H2,36,37,42)/t24-,25-,30-/m0/s1
• InChIKey: OTHVURBITOMQHQ-QRQMUESOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• IUPAC传统名: 6-[6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanamido]-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
• 别名: MTSEA-BIOTINCAPCAPCAP; N-Biotinylcaproylaminocaproylaminocaproylaminoethyl Methanethiosulfonate

登记号

• PubChem SID: 162256245
• PubChem CID: 71314001

理论计算性质

• Acid pKa: 13.483537
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 0.17704046
• LogD (pH = 7.4): 0.17704563
• Log P: 0.17704602
• 摩尔折射率: 186.8036 cm^3
• 极化性: 74.03681 Å^3
• 极化表面积: 191.67 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; DMSO
• 外观: White Solid
• 熔点: 171-173°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B395715

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

参考文献

• Wagner, D.A.and Czajkowski, C.: J. Neurosci., 21, 67 (2001)
• Traebert, M.: J. Membr. Biol., 180, 83 (2001)