nicotinyllysyl(1)-3-pyridylalanyl(3)-dichlorophenyl(5)-asparaginyl(6)-tryptophyl(7,9)-norleucine-Substance P
[CAS# 129176-97-2]

Identification

• Name: nicotinyllysyl(1)-3-pyridylalanyl(3)-dichlorophenyl(5)-asparaginyl(6)-tryptophyl(7,9)-norleucine-Substance P
• Synonyms: 1-Nicotinyl-Lysyl-3-Pyridyl-Alanyl-5-Dichloro-Phenylalanyl-6-Asparaginyl-7,9-Tryptophyl-11-Norleucine-Substance P; L-Norleucinamide, N6-(3-Pyridinylcarbonyl)-D-Lysyl-L-Prolyl-3-(3-Pyridinyl)-L-Alanyl-L-Prolyl-3,4-Dichloro-D-Phenylalanyl-L-Asparaginyl-D-Tryptophyl-L-Phenylalanyl-D-Tryptophyl-L-Leucyl-; L-Norleucinamide, N6-(3-Pyridinylcarbonyl)-D-Lysyl-L-Propyl-3-(3-Pyridinyl)-L-Alanyl-L-Propyl-3,4-Dichloro-D-Phenylalanyl-L-Asparaginyl-D-Tryptophyl-L-Phenylalanyl-D-Tryptophyl-L-Leucyl-
• Molecular Formula: C₈₆H₁₀₄Cl₂N₁₈O₁₃
• Molecular Weight: 1668.79
• CAS Registry Number: 129176-97-2
• SMILES: [C@H](C(=O)N(C([C@H]1N(CCC1)C([C@@H](N)CC2=CC=CN=C2)=O)=O)C([C@H]3N(CCC3)C([C@H](N)CCCCNC(=O)C4=CC=CN=C4)=O)=O)(NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](NC([C@@H](NC([C@H](N)CC5=CC=C(C(=C5)Cl)Cl)=O)CC(=O)N)=O)CC6=C[NH]C7=CC=CC=C67)=O)CC8=CC=CC=C8)=O)CC9=C[NH]C%10=CC=CC=C9%10)=O)CC(C)C)=O)CCCC
• InChI: 1S/C86H104Cl2N18O13/c1-4-5-26-66(84(117)106(86(119)73-30-18-37-105(73)83(116)63(91)41-53-21-15-33-93-46-53)85(118)72-29-17-36-104(72)82(115)61(89)25-13-14-35-95-75(108)54-22-16-34-94-47-54)98-77(110)67(38-50(2)3)100-79(112)69(43-55-48-96-64-27-11-9-23-57(55)64)102-78(111)68(42-51-19-7-6-8-20-51)101-80(113)70(44-56-49-97-65-28-12-10-24-58(56)65)103-81(114)71(45-74(92)107)99-76(109)62(90)40-52-31-32-59(87)60(88)39-52/h6-12,15-16,19-24,27-28,31-34,39,46-50,61-63,66-73,96-97H,4-5,13-14,17-18,25-26,29-30,35-38,40-45,89-91H2,1-3H3,(H2,92,107)(H,95,108)(H,98,110)(H,99,109)(H,100,112)(H,101,113)(H,102,111)(H,103,114)/t61-,62-,63+,66+,67+,68+,69-,70-,71+,72+,73+/m1/s1
• InChIKey: AZZJAARMZMEIHY-BBKUSFMUSA-N

Properties

• Density: 1.338g/cm³ (Cal.)