Ganirelix impurity 5

Structural Information

Molecular Formula

C₈₀H₁₁₂ClN₁₇O₁₄

SMILES

CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC

InChI

InChI=1S/C80H112ClN17O14/c1-9-83-79(84-10-2)87-38-17-15-24-60(69(102)93-62(41-49(5)6)70(103)92-61(25-16-18-39-88-80(85-11-3)86-12-4)77(110)98-40-20-26-68(98)76(109)89-50(7)78(111)112)91-72(105)64(44-53-30-35-59(101)36-31-53)96-75(108)67(48-99)97-74(107)66(46-55-21-19-37-82-47-55)95-73(106)65(43-52-28-33-58(81)34-29-52)94-71(104)63(90-51(8)100)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,99,101H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H,89,109)(H,90,100)(H,91,105)(H,92,103)(H,93,102)(H,94,104)(H,95,106)(H,96,108)(H,97,107)(H,111,112)(H2,83,84,87)(H2,85,86,88)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1

InChIKey

CTKBTOCTFQBQHM-PFLSVRRQSA-N

Compound name

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

Related CIDs

• CID 117742992