6-amino-2-[6-amino-2-(2-{2-[2-(2-{2-[2-(5-carbamimidamido-2-{3-hydroxy-2-[4-methyl-2-(pyrrolidin-2-ylformamido)pentanamido]propanamido}pentanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-methylbutanamido]propanamido}propanamido)hexanamido]hexanoic acid

• ChemBase编号: 131862
• 分子式: C56H103N17O16
• 平均质量: 1270.52132
• 单一同位素质量: 1269.7768703
• SMILES: CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CCCN1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1)CC(C)C)CO)CCCNC(=N)N)CC(C)C)CO)C)C
• InChI: InChI=1S/C56H103N17O16/c1-28(2)24-38(68-46(79)34-18-14-22-61-34)49(82)70-40(26-74)51(84)66-36(19-15-23-62-56(59)60)48(81)73-43(33(9)76)54(87)69-39(25-29(3)4)50(83)71-41(27-75)52(85)72-42(30(5)6)53(86)64-31(7)44(77)63-32(8)45(78)65-35(16-10-12-20-57)47(80)67-37(55(88)89)17-11-13-21-58/h28-43,61,74-76H,10-27,57-58H2,1-9H3,(H,63,77)(H,64,86)(H,65,78)(H,66,84)(H,67,80)(H,68,79)(H,69,87)(H,70,82)(H,71,83)(H,72,85)(H,73,81)(H,88,89)(H4,59,60,62)
• InChIKey: AATOURFPKKEISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-[6-amino-2-(2-{2-[2-(2-{2-[2-(5-carbamimidamido-2-{3-hydroxy-2-[4-methyl-2-(pyrrolidin-2-ylformamido)pentanamido]propanamido}pentanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-methylbutanamido]propanamido}propanamido)hexanamido]hexanoic acid
• IUPAC传统名: 6-amino-2-[6-amino-2-(2-{2-[2-(2-{2-[2-(5-carbamimidamido-2-{3-hydroxy-2-[4-methyl-2-(pyrrolidin-2-ylformamido)pentanamido]propanamido}pentanamido)-3-hydroxybutanamido]-4-methylpentanamido}-3-hydroxypropanamido)-3-methylbutanamido]propanamido}propanamido)hexanamido]hexanoic acid
• 别名: Pro-Leu-Ser-Arg-Thr-Leu-Ser-Val-Ala-Ala-Lys-Lys

登记号

• CAS号: 105802-84-4
• MDL号: MFCD00076725
• PubChem SID: 162226139; 24898619
• PubChem CID: 3277749

理论计算性质

• Acid pKa: 3.6853237
• 质子受体: 22
• 质子供体: 21
• LogD (pH = 5.5): -17.372728
• LogD (pH = 7.4): -15.431024
• Log P: -8.40879
• 摩尔折射率: 331.7786 cm^3
• 极化性: 126.80184 Å^3
• 极化表面积: 544.06 Å^2
• 可自由旋转的化学键: 43
• 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

产品相关信息

• 纯度: ≥97% (HPLC)
• 主要成分: Peptide content, ≥70%

详细说明

Sigma Aldrich - P5307

Substrates
Protein kinase C substrate