2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

• ChemBase编号: 103532
• 分子式: C63H98N18O14S
• 平均质量: 1363.62942
• 单一同位素质量: 1362.72306091
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C63H98N18O14S/c1-36(2)32-45(57(90)74-41(53(68)86)26-31-96-3)73-52(85)35-72-54(87)46(34-38-18-20-39(82)21-19-38)78-58(91)47(33-37-12-5-4-6-13-37)79-56(89)42(22-24-50(66)83)75-55(88)43(23-25-51(67)84)76-59(92)49-17-11-30-81(49)62(95)44(15-7-8-27-64)77-60(93)48-16-10-29-80(48)61(94)40(65)14-9-28-71-63(69)70/h4-6,12-13,18-21,36,40-49,82H,7-11,14-17,22-35,64-65H2,1-3H3,(H2,66,83)(H2,67,84)(H2,68,86)(H,72,87)(H,73,85)(H,74,90)(H,75,88)(H,76,92)(H,77,93)(H,78,91)(H,79,89)(H4,69,70,71)
• InChIKey: MSKLWPIJUANGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
• IUPAC传统名: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
• 别名: Arg-Pro-Lys-Pro-Gln-Gln-Phe-Tyr-Gly-Leu-Met-NH₂; [Tyr8]-SUBSTANCE P

登记号

• CAS号: 55614-10-3
• PubChem SID: 162090946
• PubChem CID: 14345146

理论计算性质

• Acid pKa: 9.429432
• 质子受体: 19
• 质子供体: 17
• LogD (pH = 5.5): -12.854055
• LogD (pH = 7.4): -10.478992
• Log P: -5.750872
• 摩尔折射率: 364.1222 cm^3
• 极化性: 138.10344 Å^3
• 极化表面积: 536.86 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

参考文献

• Fisher, G.H., et al., J. Med. Chem., 19: 325, (1976).