Caerin 1.9

Structural Information

Molecular Formula

C₁₂₄H₂₀₆N₃₂O₂₈

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C124H206N32O28/c1-25-72(21)101(153-114(174)89(60-157)138-93(159)58-131-106(166)83(49-64(5)6)146-117(177)96(67(11)12)148-94(160)59-132-107(167)85(52-76-36-28-27-29-37-76)143-111(171)84(50-65(7)8)137-92(158)55-127)121(181)135-74(23)104(164)139-79(38-30-32-44-125)109(169)144-86(53-77-56-129-61-133-77)112(172)149-97(68(13)14)118(178)147-88(51-66(9)10)123(183)155-46-34-40-90(155)115(175)145-87(54-78-57-130-62-134-78)113(173)150-98(69(15)16)119(179)152-100(71(19)20)124(184)156-47-35-41-91(156)116(176)151-99(70(17)18)120(180)154-102(73(22)26-2)122(182)136-75(24)105(165)140-81(42-43-95(161)162)110(170)141-80(39-31-33-45-126)108(168)142-82(103(128)163)48-63(3)4/h27-29,36-37,56-57,61-75,79-91,96-102,157H,25-26,30-35,38-55,58-60,125-127H2,1-24H3,(H2,128,163)(H,129,133)(H,130,134)(H,131,166)(H,132,167)(H,135,181)(H,136,182)(H,137,158)(H,138,159)(H,139,164)(H,140,165)(H,141,170)(H,142,168)(H,143,171)(H,144,169)(H,145,175)(H,146,177)(H,147,178)(H,148,160)(H,149,172)(H,150,173)(H,151,176)(H,152,179)(H,153,174)(H,154,180)(H,161,162)/t72-,73-,74-,75-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,96-,97-,98-,99-,100-,101-,102-/m0/s1

InChIKey

PEVIUDQYMHBSDF-BEVCCVJYSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16134129