2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 133817
• 分子式: C30H35N5O5
• 平均质量: 545.6294
• 单一同位素质量: 545.26381925
• SMILES: CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1ccccc1)C)N
• InChI: InChI=1S/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)
• InChIKey: MVUYXNQARFGHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: 2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
• 别名: TAPP; Tyr-D-Ala-Phe-Phe-NH2; [Phe4]-Dermorphin fragment 1-4 amide

登记号

• CAS号: 118476-87-2
• MDL号: MFCD00214278
• PubChem SID: 162228094; 24894306
• PubChem CID: 4584008

理论计算性质

• Acid pKa: 9.509919
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -0.5020618
• LogD (pH = 7.4): 1.1687475
• Log P: 1.530024
• 摩尔折射率: 150.0496 cm^3
• 极化性: 58.58666 Å^3
• 极化表面积: 176.64 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

药理学性质

• 相关基因信息: human ... OPRD1(4985), OPRK1(4986), OPRM1(4988)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - D9549

Biochem/physiol Actions
Selective μ opiate receptor agonist; lipophilic peptide that appears to cross the blood-brain barrier.