4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-({1-[(1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}ethyl)carbamoyl]-2-carboxyethyl}carbamoyl)butanoic acid

• ChemBase编号: 103844
• 分子式: C64H106N22O21
• 平均质量: 1519.66124
• 单一同位素质量: 1518.79028852
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O
• Canonical SMILES: CCC(C(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)O)CCCNC(=N)N)C)C)Cc1ccc(cc1)O)CCC(=O)O)C)CC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N)CC(C)C)C
• InChI: InChI=1S/C64H106N22O21/c1-8-31(4)49(86-60(106)42(26-30(2)3)83-55(101)39(14-11-25-74-64(70)71)81-53(99)37(65)12-9-23-72-62(66)67)61(107)82-41(20-22-46(90)91)57(103)85-44(28-47(92)93)59(105)78-34(7)52(98)80-40(19-21-45(88)89)56(102)84-43(27-35-15-17-36(87)18-16-35)58(104)77-32(5)50(96)76-33(6)51(97)79-38(13-10-24-73-63(68)69)54(100)75-29-48(94)95/h15-18,30-34,37-44,49,87H,8-14,19-29,65H2,1-7H3,(H,75,100)(H,76,96)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)(H,82,107)(H,83,101)(H,84,102)(H,85,103)(H,86,106)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)
• InChIKey: KEOPTZKJOKJEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-({1-[(1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}ethyl)carbamoyl]-2-carboxyethyl}carbamoyl)butanoic acid
• IUPAC传统名: 4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-{[1-({1-[(1-{[1-({1-[(1-{[4-carbamimidamido-1-(carboxymethylcarbamoyl)butyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]ethyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid
• 别名: Tyrosine Kinase Substrate RR-SRC; ARG-ARG-LEU-ILE-GLU-ASP-ALA-GLU-TYR-ALA-ALA-ARG-GLY; H₂ N-Arg-Arg-Leu-Ile-Glu-Asp-Ala-Glu-Tyr-Ala-Ala-Arg-Gly-OH; TYROSINE KINASESUBSTRATE RR-SRC

登记号

• CAS号: 81156-93-6
• PubChem SID: 162103137
• PubChem CID: 25082794

理论计算性质

• Acid pKa: 2.890651
• 质子受体: 31
• 质子供体: 27
• LogD (pH = 5.5): -14.921513
• LogD (pH = 7.4): -15.056765
• Log P: -14.9157505
• 摩尔折射率: 405.3359 cm^3
• 极化性: 145.60936 Å^3
• 极化表面积: 730.35 Å^2
• 可自由旋转的化学键: 51
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Desiccate

详细说明

MP Biomedicals - 02154582

(H2N-Arg-Arg-Leu-Ile-Glu-Asp-Ala- Glu-Tyr-Ala-Ala-Arg-Gly-OH)

MP Biomedicals - 02153049

A substrate for tyrosine protein kinase.

参考文献

• Casnellie, J.E., et al., PNAS, 79: 282, (1982).
• Pike, L.J., et al, J. Biol. Chem., 261: 3782, (1986).