2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

• ChemBase编号: 105084
• 分子式: C44H57N9O7S
• 平均质量: 856.04448
• 单一同位素质量: 855.41016621
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)N)CC(C)C
• InChI: InChI=1S/C44H57N9O7S/c1-27(2)20-35(41(57)49-34(39(46)55)18-19-61-3)51-44(60)38(24-31-25-47-26-48-31)53-43(59)37(23-29-12-8-5-9-13-29)52-42(58)36(22-28-10-6-4-7-11-28)50-40(56)33(45)21-30-14-16-32(54)17-15-30/h4-17,25-27,33-38,54H,18-24,45H2,1-3H3,(H2,46,55)(H,47,48)(H,49,57)(H,50,56)(H,51,60)(H,52,58)(H,53,59)
• InChIKey: HRXHWXLZLHVUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• IUPAC传统名: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• 别名: Tyr-D-Phe-Phe-D-His-Leu-Met-NH₂; (TYR6,D-PHE7,D-HIS9)-SUBSTANCE P, FRAGMENT 6-11; Sendide

登记号

• PubChem SID: 162105875
• PubChem CID: 22597545

理论计算性质

• Acid pKa: 9.5085
• 质子受体: 9
• 质子供体: 9
• LogD (pH = 5.5): -0.8841718
• LogD (pH = 7.4): 1.518653
• Log P: 1.9283341
• 摩尔折射率: 232.4027 cm^3
• 极化性: 90.75738 Å^3
• 极化表面积: 263.52 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: >97%

详细说明

MP Biomedicals - 02158728

Purity: >97%
Neurokinin NK₁ receptor antagonist.

参考文献

• Sakurada, T., et al., Brain Res. , 593 : 319, (1992).