6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-4-carbamoylbutanamido)hexanamido]-4-methylpentanamido}-3-methylbutanamido)-3-phenylpropanamido]-3-phenylpropanamido}propanamido)-4-carboxybutanamido]-3-carboxypropanamido}-3-methylbutanamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanamido)hexanoic acid

• ChemBase编号: 153493
• 分子式: C89H135N25O25
• 平均质量: 1955.1767
• 单一同位素质量: 1954.00609495
• SMILES: CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C(C)C)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CC(=O)N)CO)C(C)C)CC(=O)O)CCC(=O)O)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)N)Cc1[nH]cnc1)Cc1[nH]cnc1)CCC(=O)N
• InChI: InChI=1S/C89H135N25O25/c1-45(2)32-58(106-75(124)54(24-16-18-30-90)103-76(125)55(26-28-66(92)116)104-80(129)61(35-52-39-95-43-98-52)108-81(130)62(36-53-40-96-44-99-53)111-86(135)71(94)46(3)4)83(132)114-73(48(7)8)88(137)112-60(34-51-22-14-11-15-23-51)79(128)107-59(33-50-20-12-10-13-21-50)78(127)100-49(9)74(123)102-56(27-29-69(119)120)77(126)110-64(38-70(121)122)84(133)113-72(47(5)6)87(136)97-41-68(118)101-65(42-115)85(134)109-63(37-67(93)117)82(131)105-57(89(138)139)25-17-19-31-91/h10-15,20-23,39-40,43-49,54-65,71-73,115H,16-19,24-38,41-42,90-91,94H2,1-9H3,(H2,92,116)(H2,93,117)(H,95,98)(H,96,99)(H,97,136)(H,100,127)(H,101,118)(H,102,123)(H,103,125)(H,104,129)(H,105,131)(H,106,124)(H,107,128)(H,108,130)(H,109,134)(H,110,126)(H,111,135)(H,112,137)(H,113,133)(H,114,132)(H,119,120)(H,121,122)(H,138,139)
• InChIKey: WOMPQPMHRDDZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-4-carbamoylbutanamido)hexanamido]-4-methylpentanamido}-3-methylbutanamido)-3-phenylpropanamido]-3-phenylpropanamido}propanamido)-4-carboxybutanamido]-3-carboxypropanamido}-3-methylbutanamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanamido)hexanoic acid
• IUPAC传统名: 6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(3H-imidazol-4-yl)propanamido]-3-(3H-imidazol-4-yl)propanamido}-4-carbamoylbutanamido)hexanamido]-4-methylpentanamido}-3-methylbutanamido)-3-phenylpropanamido]-3-phenylpropanamido}propanamido)-4-carboxybutanamido]-3-carboxypropanamido}-3-methylbutanamido)acetamido]-3-hydroxypropanamido}-3-carbamoylpropanamido)hexanoic acid
• 别名: Amyloid β-Protein Fragment 12-28

登记号

• CAS号: 107015-83-8
• MDL号: MFCD00133075
• PubChem SID: 24890728; 162247632
• PubChem CID: 16133002

理论计算性质

• Acid pKa: 2.9753282
• 质子受体: 30
• 质子供体: 27
• LogD (pH = 5.5): -16.80826
• LogD (pH = 7.4): -15.926453
• Log P: -15.974318
• 摩尔折射率: 491.2477 cm^3
• 极化性: 192.64418 Å^3
• 极化表面积: 819.33 Å^2
• 可自由旋转的化学键: 65
• 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

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): C89H135N25O25

详细说明

Sigma Aldrich - A8677

Amino Acid Sequence
Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys

Sigma Aldrich - A3180

Amino Acid Sequence
Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys
Biochem/physiol Actions
Impairs post-training memory in mice upon injection into limbic system structures.