3-amino-3-{[1-({1-[(1-{[1-({1-[(5-amino-1-carbamoylpentyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

• ChemBase编号: 105381
• 分子式: C57H68N12O10
• 平均质量: 1081.22422
• 单一同位素质量: 1080.51813644
• SMILES: CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)
• InChIKey: QQHOFZNACVKNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-{[1-({1-[(1-{[1-({1-[(5-amino-1-carbamoylpentyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
• IUPAC传统名: 3-amino-3-{[1-({1-[(1-{[1-({1-[(5-amino-1-carbamoylpentyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
• 别名: [Tyr^5,D-Trp^6,8,9,Lys^10]-α-NEUROKININ A, Fragment 4-10

登记号

• CAS号: 135306-85-3
• PubChem SID: 162093603
• PubChem CID: 16219625

理论计算性质

• Acid pKa: 3.3313324
• 质子受体: 12
• 质子供体: 14
• LogD (pH = 5.5): -2.6871297
• LogD (pH = 7.4): -1.0185281
• Log P: -0.34147888
• 摩尔折射率: 292.1635 cm^3
• 极化性: 117.067055 Å^3
• 极化表面积: 374.63 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 02159979

(MEN 10376)
Asp-Tyr-D-Trp-Val-DTrp-DTrp-Lys-NH₂
Purity: 97%

参考文献

• Maggi, C.A., et al., J. Pharm. and Exp. Ther., 257: 1172 (1991).