2-amino-3-(4-hydroxy-3,5-diiodophenyl)-N-(1-{[({1-[(2-hydroxyethyl)carbamoyl]-2-phenylethyl}(methyl)carbamoyl)methyl]carbamoyl}ethyl)propanamide

• ChemBase编号: 134235
• 分子式: C26H33I2N5O6
• 平均质量: 765.37906
• 单一同位素质量: 765.0520298
• SMILES: CC(C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO)NC(=O)C(Cc1cc(c(c(c1)I)O)I)N
• Canonical SMILES: OCCNC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(Cc1cc(I)c(c(c1)I)O)N)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H33I2N5O6/c1-15(32-25(38)20(29)12-17-10-18(27)23(36)19(28)11-17)24(37)31-14-22(35)33(2)21(26(39)30-8-9-34)13-16-6-4-3-5-7-16/h3-7,10-11,15,20-21,34,36H,8-9,12-14,29H2,1-2H3,(H,30,39)(H,31,37)(H,32,38)
• InChIKey: HVAFERGAOGMJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-(4-hydroxy-3,5-diiodophenyl)-N-(1-{[({1-[(2-hydroxyethyl)carbamoyl]-2-phenylethyl}(methyl)carbamoyl)methyl]carbamoyl}ethyl)propanamide
• IUPAC传统名: 2-amino-3-(4-hydroxy-3,5-diiodophenyl)-N-(1-{[({1-[(2-hydroxyethyl)carbamoyl]-2-phenylethyl}(methyl)carbamoyl)methyl]carbamoyl}ethyl)propanamide
• 别名: 3,5-Diiodo-Tyr-D-Ala-Gly-N-Methyl-Phe-Gly-ol; [3,5-Diodo-Tyr1]-DAGO; [3,5-diI-Tyr1, D-Ala2, N-Me-Phe4, Gly5-ol]-Enkephalin

登记号

• CAS号: 103213-42-9
• MDL号: MFCD00132952
• PubChem SID: 24894689; 162228512
• PubChem CID: 4293822

理论计算性质

• Acid pKa: 7.119264
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -0.96437865
• LogD (pH = 7.4): 0.34927082
• Log P: 0.23312248
• 摩尔折射率: 163.7474 cm^3
• 极化性: 63.816097 Å^3
• 极化表面积: 174.09 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - E9134

Biochem/physiol Actions
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