(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[8-[[8-[(2s)-2-[[(2s)-5-amino-1-[[(2s,3s)-1-[[(2s,3r)-1-[[(2s)-1-[[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Structural Information

Molecular Formula

C₈₄H₁₃₁N₁₅O₂₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)CCCCCCCN(CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C84H131N15O22/c1-12-50(6)69(78(113)97-71(52(8)102)80(115)92-59(42-49(4)5)74(109)94-62(82(118)119)44-54-46-87-56-32-25-24-31-55(54)56)95-72(107)57(36-37-65(85)103)89-77(112)64-33-28-40-99(64)68(106)35-23-16-14-18-27-39-98(83(120)121-84(9,10)11)38-26-17-13-15-22-34-67(105)88-63(47-100)76(111)96-70(51(7)101)79(114)91-58(41-48(2)3)73(108)90-60(45-66(86)104)75(110)93-61(81(116)117)43-53-29-20-19-21-30-53/h19-21,24-25,29-32,46,48-52,57-64,69-71,87,100-102H,12-18,22-23,26-28,33-45,47H2,1-11H3,(H2,85,103)(H2,86,104)(H,88,105)(H,89,112)(H,90,108)(H,91,114)(H,92,115)(H,93,110)(H,94,109)(H,95,107)(H,96,111)(H,97,113)(H,116,117)(H,118,119)/t50-,51+,52+,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1

InChIKey

NALHRFMMEXWCBG-LCQGYPSVSA-N

Compound name

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[8-[[8-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 16130579