Tkwltewipwtwac

Structural Information

Molecular Formula

C₉₀H₁₂₁N₁₉O₂₀S

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C90H121N19O20S/c1-9-46(4)74(89(127)109-34-20-30-71(109)85(123)103-69(39-54-43-96-62-28-17-13-24-58(54)62)84(122)108-76(50(8)112)88(126)104-66(36-51-40-93-59-25-14-10-21-55(51)59)80(118)97-47(5)77(115)105-70(44-130)90(128)129)106-83(121)68(38-53-42-95-61-27-16-12-23-57(53)61)102-79(117)64(31-32-72(113)114)99-87(125)75(49(7)111)107-82(120)65(35-45(2)3)100-81(119)67(37-52-41-94-60-26-15-11-22-56(52)60)101-78(116)63(29-18-19-33-91)98-86(124)73(92)48(6)110/h10-17,21-28,40-43,45-50,63-71,73-76,93-96,110-112,130H,9,18-20,29-39,44,91-92H2,1-8H3,(H,97,118)(H,98,124)(H,99,125)(H,100,119)(H,101,116)(H,102,117)(H,103,123)(H,104,126)(H,105,115)(H,106,121)(H,107,120)(H,108,122)(H,113,114)(H,128,129)/t46-,47-,48+,49+,50+,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-/m0/s1

InChIKey

HNATVKXWGYSNCF-CCGBSIJOSA-N

Compound name

(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71597715