2-(2-{[2-({2-[({[1-carboxy-5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoic acid

• ChemBase编号: 144571
• 分子式: C46H75N11O16S2
• 平均质量: 1102.2818
• 单一同位素质量: 1101.48346738
• SMILES: C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CN(CCN(CCN(CC(=O)NC(CCCCNC(=O)CCCCC1C3C(CS1)NC(=O)N3)C(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)N2
• Canonical SMILES: OC(=O)CN(CCN(CC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CC(=O)O)CCN(CC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CC(=O)O
• InChI: InChI=1S/C46H75N11O16S2/c58-34(13-3-1-11-32-41-30(26-74-32)51-45(72)53-41)47-15-7-5-9-28(43(68)69)49-36(60)21-56(24-39(64)65)19-17-55(23-38(62)63)18-20-57(25-40(66)67)22-37(61)50-29(44(70)71)10-6-8-16-48-35(59)14-4-2-12-33-42-31(27-75-33)52-46(73)54-42/h28-33,41-42H,1-27H2,(H,47,58)(H,48,59)(H,49,60)(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,51,53,72)(H2,52,54,73)
• InChIKey: LKGHKLSIBPOASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-({2-[({[1-carboxy-5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)-6-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoic acid
• IUPAC传统名: 2-(2-{[2-({2-[({[1-carboxy-5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}methyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)-6-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)hexanoic acid
• 别名: 二亚乙基三胺五乙酸 α,ω-双(生物胞素酰胺); Diethylenetriaminepentaacetic acid α,ω-bis(biocytinamide)

登记号

• CAS号: 118896-98-3
• PubChem SID: 24893476; 162238783
• PubChem CID: 3382468

理论计算性质

• Acid pKa: 1.1143186
• 质子受体: 19
• 质子供体: 13
• LogD (pH = 5.5): -12.479419
• LogD (pH = 7.4): -18.71194
• Log P: -5.795112
• 摩尔折射率: 269.3705 cm^3
• 极化性: 105.86029 Å^3
• 极化表面积: 394.88 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (TLC)
• Empirical Formula (Hill Notation): C46H75N11O16S2

详细说明

Sigma Aldrich - D1534

Application
一种金属螯合剂，这种试剂可以通过使用生物素-亲和素结合系统进行定位连接。