N-Acetyl-3-(2-Naphthalenyl)-D-Alanyl-4-Chloro-D-Phenylalanyl-3-(3-Pyridinyl)-D-Alanyl-L-Seryl-L-Tyrosyl-N6-[Bis(Ethylamino)Methylene]-D-Lysyl-L-Leucyl-N6-[Bis(Ethylamino)Methylene]-L-Lysyl-L-Prolyl-D-Alaninamide
[CAS# 124904-93-4]

Identification

• Name: N-Acetyl-3-(2-Naphthalenyl)-D-Alanyl-4-Chloro-D-Phenylalanyl-3-(3-Pyridinyl)-D-Alanyl-L-Seryl-L-Tyrosyl-N6-[Bis(Ethylamino)Methylene]-D-Lysyl-L-Leucyl-N6-[Bis(Ethylamino)Methylene]-L-Lysyl-L-Prolyl-D-Alaninamide
• Synonyms: Ganirelixum [Inn-Latin]
• Molecular Formula: C₈₀H₁₁₃ClN₁₈O₁₃
• Molecular Weight: 1570.34
• CAS Registry Number: 124904-93-4
• SMILES: [C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)C)CC2=CC1=CC=CC=C1C=C2)CC3=CC=C(Cl)C=C3)CC4=CN=CC=C4)CO)CC5=CC=C(O)C=C5)CCCCN=C(NCC)NCC)CC(C)C)(C(=O)N6C(CCC6)C(=O)N[C@H](C)C(=O)N)CCCCN=C(NCC)NCC
• InChI: 1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63?,64-,65+,66+,67-,68?/m1/s1
• InChIKey: GJNXBNATEDXMAK-RXXWGPEVSA-N

Properties

• Density: 1.31g/cm³ (Cal.)