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Structural Information

Molecular Formula

C₉₂H₁₂₆N₂₄O₁₉S

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](CCCNC(=N)N)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](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C92H126N24O19S/c1-8-47(4)75(89(133)116-35-19-30-72(116)86(130)112-69(39-53-43-102-61-26-15-11-22-57(53)61)82(126)105-63(28-17-33-98-91(94)95)78(122)109-67(37-51-41-100-59-24-13-9-20-55(51)59)81(125)104-48(5)77(121)113-71(45-136)90(134)135)114-85(129)70(40-54-44-103-62-27-16-12-23-58(54)62)111-80(124)65(31-32-73(119)120)107-88(132)76(50(7)118)115-84(128)66(36-46(2)3)108-83(127)68(38-52-42-101-60-25-14-10-21-56(52)60)110-79(123)64(29-18-34-99-92(96)97)106-87(131)74(93)49(6)117/h9-16,20-27,41-44,46-50,63-72,74-76,100-103,117-118,136H,8,17-19,28-40,45,93H2,1-7H3,(H,104,125)(H,105,126)(H,106,131)(H,107,132)(H,108,127)(H,109,122)(H,110,123)(H,111,124)(H,112,130)(H,113,121)(H,114,129)(H,115,128)(H,119,120)(H,134,135)(H4,94,95,98)(H4,96,97,99)/t47-,48-,49+,50+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-/m0/s1

InChIKey

VQVKANBRLQOKCO-AZJISTQNSA-N

Compound name

(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]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)-5-carbamimidamido-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]-1-oxopentan-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 71597716