2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamide

• ChemBase编号: 105504
• 分子式: C28H38N6O6S
• 平均质量: 586.70292
• 单一同位素质量: 586.25735397
• SMILES: CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)C
• InChI: InChI=1S/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)
• InChIKey: ANZXICRKKYOVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamide
• 别名: [D-Ala^2, Met^5]-ENKEPHALINAMIDE

登记号

• CAS号: 61090-95-7
• PubChem SID: 162092516
• PubChem CID: 100169

理论计算性质

• Acid pKa: 9.509327
• 质子受体: 7
• 质子供体: 7
• LogD (pH = 5.5): -2.61224
• LogD (pH = 7.4): -0.94143945
• Log P: -0.5803278
• 摩尔折射率: 155.3228 cm^3
• 极化性: 60.678585 Å^3
• 极化表面积: 205.74 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 02190443

(Tyr-D-Ala-Gly-Phe-Met-NH₂)
A long-lasting analog with the potency of [Met^5]-enkephalin in a number of assay systems.

参考文献

• Pert, C.B., et al., Science, 194: 330 (1976).