Schembl29522925

Structural Information

Molecular Formula

C₁₀₇H₁₈₃N₃₃O₃₀

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)CNC(=O)C

InChI

InChI=1S/C107H183N33O30/c1-16-56(11)85(138-81(147)51-121-60(15)141)104(169)131-65(25-19-21-43-109)91(156)128-70(35-40-80(113)146)96(161)133-73(47-53(5)6)100(165)129-68(33-38-78(111)144)90(155)122-58(13)88(153)125-67(27-23-45-120-107(117)118)97(162)140-86(57(12)17-2)105(170)137-72(46-52(3)4)98(163)123-59(14)89(154)139-84(55(9)10)103(168)132-71(36-41-82(148)149)95(160)126-66(26-22-44-119-106(115)116)93(158)135-75(49-61-28-30-62(142)31-29-61)101(166)134-74(48-54(7)8)99(164)127-64(24-18-20-42-108)92(157)136-76(50-83(150)151)102(167)130-69(34-39-79(112)145)94(159)124-63(87(114)152)32-37-77(110)143/h28-31,52-59,63-76,84-86,142H,16-27,32-51,108-109H2,1-15H3,(H2,110,143)(H2,111,144)(H2,112,145)(H2,113,146)(H2,114,152)(H,121,141)(H,122,155)(H,123,163)(H,124,159)(H,125,153)(H,126,160)(H,127,164)(H,128,156)(H,129,165)(H,130,167)(H,131,169)(H,132,168)(H,133,161)(H,134,166)(H,135,158)(H,136,157)(H,137,170)(H,138,147)(H,139,154)(H,140,162)(H,148,149)(H,150,151)(H4,115,116,119)(H4,117,118,120)/t56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,84-,85-,86-/m0/s1

InChIKey

YVZLPQHALYSECT-SSAJYXKGSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131786