(his(1-me)2)-lhrh trifluoroacetate

Structural Information

Molecular Formula

C₅₆H₇₇N₁₇O₁₃

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN(C=N5)C)NC(=O)[C@@H]6CCC(=O)N6

InChI

InChI=1S/C56H77N17O13/c1-30(2)20-39(50(81)67-38(10-6-18-60-56(58)59)55(86)73-19-7-11-44(73)54(85)62-25-45(57)76)66-47(78)26-63-48(79)40(21-31-12-14-34(75)15-13-31)68-53(84)43(28-74)71-51(82)41(22-32-24-61-36-9-5-4-8-35(32)36)69-52(83)42(23-33-27-72(3)29-64-33)70-49(80)37-16-17-46(77)65-37/h4-5,8-9,12-15,24,27,29-30,37-44,61,74-75H,6-7,10-11,16-23,25-26,28H2,1-3H3,(H2,57,76)(H,62,85)(H,63,79)(H,65,77)(H,66,78)(H,67,81)(H,68,84)(H,69,83)(H,70,80)(H,71,82)(H4,58,59,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

InChIKey

YFLBKWJQUAMXST-YTAGXALCSA-N

Compound name

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Related CIDs

• CID 145707424
• CID 168005988