Ho-phe-asn-leu-thr-ser-nh-c(=o)-(ch2)7-ethyne-(ch2)7-c(=o)-n-pro-gln-ile-thr-leu-trp-oh

Structural Information

Molecular Formula

C₈₁H₁₂₂N₁₄O₂₀

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)CCCCCCCC#CCCCCCCCC(=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/C81H122N14O20/c1-9-49(6)68(77(109)94-70(51(8)98)79(111)89-58(41-48(4)5)73(105)91-61(81(114)115)43-53-45-84-55-33-28-27-32-54(53)55)92-71(103)56(37-38-64(82)99)86-76(108)63-34-29-39-95(63)67(102)36-26-21-19-17-15-13-11-10-12-14-16-18-20-25-35-66(101)85-62(46-96)75(107)93-69(50(7)97)78(110)88-57(40-47(2)3)72(104)87-59(44-65(83)100)74(106)90-60(80(112)113)42-52-30-23-22-24-31-52/h22-24,27-28,30-33,45,47-51,56-63,68-70,84,96-98H,9,12-21,25-26,29,34-44,46H2,1-8H3,(H2,82,99)(H2,83,100)(H,85,101)(H,86,108)(H,87,104)(H,88,110)(H,89,111)(H,90,106)(H,91,105)(H,92,103)(H,93,107)(H,94,109)(H,112,113)(H,114,115)/t49-,50+,51+,56-,57-,58-,59-,60-,61-,62-,63-,68-,69-,70-/m0/s1

InChIKey

NUJMMPJWMSLEBB-IJIYTRCXSA-N

Compound name

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[18-[(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]-18-oxooctadec-9-ynoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 471173