2-{2-[2-({1-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

• ChemBase编号: 131990
• 分子式: C40H66N12O9
• 平均质量: 859.02704
• 单一同位素质量: 858.50757175
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C)CCCNC(=N)N)CCCNC(=N)N)C
• InChI: InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)
• InChIKey: ZUADVYNSAVMKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({1-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
• IUPAC传统名: 2-{2-[2-({1-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
• 别名: Nα-Acetyl-Neurotensin Fragment 8-13

登记号

• CAS号: 74853-69-3
• MDL号: MFCD00076687
• PubChem SID: 162226267
• PubChem CID: 4464154

理论计算性质

• Acid pKa: 3.7228653
• 质子受体: 15
• 质子供体: 13
• LogD (pH = 5.5): -5.117638
• LogD (pH = 7.4): -5.1087465
• Log P: -4.889121
• 摩尔折射率: 244.8389 cm^3
• 极化性: 86.78703 Å^3
• 极化表面积: 347.14 Å^2
• 可自由旋转的化学键: 25
• 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

详细说明

Sigma Aldrich - N0511

Amino Acid Sequence
Ac-Arg-Arg-Pro-Tyr-Ile-Leu