(2S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-acetamidopentanediamide

• ChemBase编号: 155279
• 分子式: C42H63N9O8
• 平均质量: 822.00512
• 单一同位素质量: 821.47996002
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)C
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)C)CCC(=O)N
• InChI: InChI=1S/C42H63N9O8/c1-25(2)22-33(49-38(55)30(18-12-13-21-43)47-39(56)31(46-27(5)52)19-20-35(44)53)41(58)51-36(26(3)4)42(59)50-34(24-29-16-10-7-11-17-29)40(57)48-32(37(45)54)23-28-14-8-6-9-15-28/h6-11,14-17,25-26,30-34,36H,12-13,18-24,43H2,1-5H3,(H2,44,53)(H2,45,54)(H,46,52)(H,47,56)(H,48,57)(H,49,55)(H,50,59)(H,51,58)/t30-,31-,32-,33-,34-,36-/m0/s1
• InChIKey: DDXTVYDSGCHGAN-PITCCTKHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-acetamidopentanediamide
• IUPAC传统名: (2S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]-2-acetamidopentanediamide
• 别名: Ac-QKLVFF-NH2; amyloid blocker; Acetyl-Amyloid β-Protein Fragment 15-20 Amide

登记号

• CAS号: 189064-06-0
• MDL号: MFCD17215285
• PubChem SID: 162249417
• PubChem CID: 71312114

理论计算性质

• Acid pKa: 11.749939
• 质子受体: 9
• 质子供体: 9
• LogD (pH = 5.5): -3.111082
• LogD (pH = 7.4): -2.690024
• Log P: -0.087138206
• 摩尔折射率: 220.0823 cm^3
• 极化性: 86.435165 Å^3
• 极化表面积: 286.8 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white powder

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 ... APP(351)

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C42H63N9O8

详细说明

Sigma Aldrich - A6933

Amino Acid Sequence
Ac-Gln-Lys-Leu-Val-Phe-Phe-NH2
Biochem/physiol Actions
Amyloid plaques characteristic of the Alzheimer brain contain fibrils composed of amyloid beta aggregates. Short peptides containing the sequence KLVFF have been shown to bind specifically to the homologous region in Aβ and are used to prevent full length amyloid fibril formation.