(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]amino]octanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Structural Information

Molecular Formula

C₇₉H₁₂₃N₁₅O₂₀

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)CCCCCCCNCCCCCCCC(=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

InChI

InChI=1S/C79H123N15O20/c1-9-47(6)66(75(108)93-68(49(8)97)77(110)88-56(39-46(4)5)71(104)90-59(79(113)114)41-51-43-83-53-29-22-21-28-52(51)53)91-69(102)54(33-34-62(80)98)85-74(107)61-30-25-37-94(61)65(101)32-20-13-11-15-24-36-82-35-23-14-10-12-19-31-64(100)84-60(44-95)73(106)92-67(48(7)96)76(109)87-55(38-45(2)3)70(103)86-57(42-63(81)99)72(105)89-58(78(111)112)40-50-26-17-16-18-27-50/h16-18,21-22,26-29,43,45-49,54-61,66-68,82-83,95-97H,9-15,19-20,23-25,30-42,44H2,1-8H3,(H2,80,98)(H2,81,99)(H,84,100)(H,85,107)(H,86,103)(H,87,109)(H,88,110)(H,89,105)(H,90,104)(H,91,102)(H,92,106)(H,93,108)(H,111,112)(H,113,114)/t47-,48+,49+,54-,55-,56-,57-,58-,59-,60-,61-,66-,67-,68-/m0/s1

InChIKey

YLLFOLNOWYDTFF-OZJHGYGZSA-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]amino]octanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 485315