2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid

• ChemBase编号: 127656
• 分子式: C29H35N5O7
• 平均质量: 565.6175
• 单一同位素质量: 565.25364849
• SMILES: Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)O
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)C(O)C)Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)
• InChIKey: WEGGKZQIJMQCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid
• IUPAC传统名: 2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid
• 别名: N-(N-(1-L-tyrosyl-L-prolyl)-L-tryptophyl)-L-threonine; Hemorphin-4

登记号

• CAS号: 103930-64-9
• PubChem SID: 162221974
• PubChem CID: 20044830; 128444
• Chemspider ID: 16725618
• 维基百科标题: Hemorphin-4

理论计算性质

• Acid pKa: 3.3825753
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -1.7023021
• LogD (pH = 7.4): -1.8572388
• Log P: -1.7057207
• 摩尔折射率: 148.3465 cm^3
• 极化性: 58.940468 Å^3
• 极化表面积: 198.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false