Chembl427824

Structural Information

Molecular Formula

C₉₄H₁₁₃N₁₉O₁₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)N

InChI

InChI=1S/C94H113N19O13/c1-5-54(4)82(95)89(121)108-72(41-53(2)3)90(122)110-37-17-32-77(110)86(118)104-70(42-55-47-97-65-26-11-6-21-60(55)65)84(116)102-52-81(114)103-73(44-57-49-99-67-28-13-8-23-62(57)67)91(123)111-38-18-33-78(111)87(119)105-71(43-56-48-98-66-27-12-7-22-61(56)66)85(117)106-74(45-58-50-100-68-29-14-9-24-63(58)68)92(124)112-39-19-34-79(112)88(120)107-75(46-59-51-101-69-30-15-10-25-64(59)69)93(125)113-40-20-35-80(113)94(126)109-36-16-31-76(109)83(96)115/h6-15,21-30,47-51,53-54,70-80,82,97-101H,5,16-20,31-46,52,95H2,1-4H3,(H2,96,115)(H,102,116)(H,103,114)(H,104,118)(H,105,119)(H,106,117)(H,107,120)(H,108,121)/t54-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,82-/m0/s1

InChIKey

YGBUWQGIZUMMSB-YCBNYLJOSA-N

Compound name

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

Related CIDs

• CID 16197755