2-{2-[6-amino-2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanamido]propanamido}-5-carbamimidamidopentanamido)hexanamido]acetamido}-3-hydroxypropanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-4-carbamoylbutanamido)hexanamido]-3-carbamoylpropanamido}-3-methylbutanoic acid

• ChemBase编号: 104076
• 分子式: C67H118N26O17
• 平均质量: 1559.81782
• 单一同位素质量: 1558.91682645
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(=O)N)CCCCN)CCC(=O)N)CCCNC(=N)N)CC(C)C)CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)Cc1ccccc1)C)CCCNC(=N)N
• InChI: InChI=1S/C67H118N26O17/c1-35(2)30-45(61(106)88-43(22-15-29-81-67(77)78)57(102)89-44(23-24-49(71)95)59(104)87-41(20-10-12-26-69)58(103)92-47(32-50(72)96)62(107)93-52(36(3)4)64(109)110)91-63(108)48(34-94)84-51(97)33-82-55(100)40(19-9-11-25-68)86-56(101)42(21-14-28-80-66(75)76)85-53(98)37(5)83-60(105)46(31-38-16-7-6-8-17-38)90-54(99)39(70)18-13-27-79-65(73)74/h6-8,16-17,35-37,39-48,52,94H,9-15,18-34,68-70H2,1-5H3,(H2,71,95)(H2,72,96)(H,82,100)(H,83,105)(H,84,97)(H,85,98)(H,86,101)(H,87,104)(H,88,106)(H,89,102)(H,90,99)(H,91,108)(H,92,103)(H,93,107)(H,109,110)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)
• InChIKey: JLTBKSGYPRXXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-amino-2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanamido]propanamido}-5-carbamimidamidopentanamido)hexanamido]acetamido}-3-hydroxypropanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-4-carbamoylbutanamido)hexanamido]-3-carbamoylpropanamido}-3-methylbutanoic acid
• IUPAC传统名: 2-{2-[6-amino-2-(2-{2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanamido]propanamido}-5-carbamimidamidopentanamido)hexanamido]acetamido}-3-hydroxypropanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-4-carbamoylbutanamido)hexanamido]-3-carbamoylpropanamido}-3-methylbutanoic acid
• 别名: Protein Kinase C Substrate; H₂ N-Arg-Phe-Ala-Arg-Lys-Gly-Ser-Leu-Arg-Gln-Lys-Asn Val-OH; [Ser25]-PROTEIN KINASE C (19-31)

登记号

• PubChem SID: 162105856
• PubChem CID: 25084467

理论计算性质

• Acid pKa: 3.3463705
• 质子受体: 29
• 质子供体: 28
• LogD (pH = 5.5): -25.165287
• LogD (pH = 7.4): -22.634417
• Log P: -12.49661
• 摩尔折射率: 427.7761 cm^3
• 极化性: 154.8178 Å^3
• 极化表面积: 756.67 Å^2
• 可自由旋转的化学键: 56
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

详细说明

MP Biomedicals - 02154584

(Protein Kinase C Substrate) (H2N-Arg-Phe-Ala-Arg-Lys-Gly-Ser- Leu-Arg-Gln-Lys-Asn Val-OH)

参考文献

• House, C. and Kemp, B.E., Science, 238: 1726 (1987).