Caerin 4.1

Structural Information

Molecular Formula

C₁₀₄H₁₇₅N₂₉O₃₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C104H175N29O31/c1-16-54(10)83(102(162)122-63(29-21-24-36-105)92(152)127-72(48-134)86(110)146)130-78(140)46-113-90(150)66(33-35-80(142)143)124-101(161)82(53(8)9)132-104(164)84(55(11)17-2)131-79(141)47-114-91(151)73(49-135)128-89(149)59(15)116-96(156)69(40-52(6)7)125-99(159)71(42-81(144)145)119-77(139)45-112-87(147)57(13)115-88(148)58(14)117-100(160)74(50-136)129-93(153)64(30-22-25-37-106)123-103(163)85(56(12)18-3)133-95(155)65(31-23-26-38-107)120-94(154)67(32-34-75(109)137)121-98(158)70(41-60-44-111-62-28-20-19-27-61(60)62)126-97(157)68(39-51(4)5)118-76(138)43-108/h19-20,27-28,44,51-59,63-74,82-85,111,134-136H,16-18,21-26,29-43,45-50,105-108H2,1-15H3,(H2,109,137)(H2,110,146)(H,112,147)(H,113,150)(H,114,151)(H,115,148)(H,116,156)(H,117,160)(H,118,138)(H,119,139)(H,120,154)(H,121,158)(H,122,162)(H,123,163)(H,124,161)(H,125,159)(H,126,157)(H,127,152)(H,128,149)(H,129,153)(H,130,140)(H,131,141)(H,132,164)(H,133,155)(H,142,143)(H,144,145)/t54-,55-,56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-,84-,85-/m0/s1

InChIKey

CUUMJCBCIHPUOP-KYJUHFLPSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16134130