(7-Methoxycoumarin-4-Yl)Acetyl-Prolyl-Lysyl-Prolyl-Glutaminyl-Glutaminyl-Phenylalanyl-Phenylalanyl-Glycyl-Leucyl-(2,4-Dinitrophenyl)Lysyl-Glycine
[CAS# 158584-07-7]

Identification

• Name: (7-Methoxycoumarin-4-Yl)Acetyl-Prolyl-Lysyl-Prolyl-Glutaminyl-Glutaminyl-Phenylalanyl-Phenylalanyl-Glycyl-Leucyl-(2,4-Dinitrophenyl)Lysyl-Glycine
• Synonyms: 1-De-L-Arginine-2-(1-((7-Methoxy-2-Oxo-2H-1-Benzopyran-4-Yl)Acetyl)-L-Proline)-11-(N6-(2,4-Dinitrophenyl)-L-Lysine)-11A-Glycinesubstance P; Mca-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Lys(Dnp)-Gly; Nff 1
• Molecular Formula: C₇₈H₁₀₁N₁₇O₂₂
• Molecular Weight: 1628.76
• CAS Registry Number: 158584-07-7
• SMILES: [C@@H](CC(C)C)(NC(CNC([C@H](CC1=CC=CC=C1)NC([C@@H](NC([C@H](CCC(N)=O)NC([C@@H](NC([C@H]5N(C([C@@H](NC([C@H]4N(C(CC2=CC(OC3=CC(=CC=C23)OC)=O)=O)CCC4)=O)CCCCN)=O)CCC5)=O)CCC(N)=O)=O)=O)CC6=CC=CC=C6)=O)=O)=O)C(=O)N[C@H](C(=O)NCC(O)=O)CCCCNC7=C(C=C(C=C7)[N+]([O-])=O)[N+]([O-])=O
• InChI: 1S/C78H101N17O22/c1-45(2)36-57(74(107)86-53(70(103)84-44-68(100)101)20-11-13-33-82-52-27-24-49(94(112)113)41-62(52)95(114)115)85-66(98)43-83-71(104)58(37-46-16-6-4-7-17-46)90-75(108)59(38-47-18-8-5-9-19-47)91-73(106)54(28-30-64(80)96)87-72(105)55(29-31-65(81)97)88-77(110)61-23-15-35-93(61)78(111)56(21-10-12-32-79)89-76(109)60-22-14-34-92(60)67(99)39-48-40-69(102)117-63-42-50(116-3)25-26-51(48)63/h4-9,16-19,24-27,40-42,45,53-61,82H,10-15,20-23,28-39,43-44,79H2,1-3H3,(H2,80,96)(H2,81,97)(H,83,104)(H,84,103)(H,85,98)(H,86,107)(H,87,105)(H,88,110)(H,89,109)(H,90,108)(H,91,106)(H,100,101)/t53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
• InChIKey: NBJBFKVCPBJQMR-APKOLTMOSA-N

Properties

• Density: 1.353g/cm³ (Cal.)
• Boiling point: 1887.2°C at 760 mmHg (Cal.)
• Flash point: 1095.1°C (Cal.)