Etimupepimut

Structural Information

Molecular Formula

C₁₁₁H₁₆₂N₂₄O₂₇S

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC7=CC=CC=C7)N)O

InChI

InChI=1S/C111H162N24O27S/c1-56(2)43-76(123-102(152)81(50-69-54-115-55-117-69)125-101(151)80(49-68-53-116-73-32-23-22-31-71(68)73)124-100(150)78(48-67-35-37-70(139)38-36-67)128-107(157)90(62(12)136)132-96(146)75(39-42-163-15)119-94(144)72(113)46-65-27-18-16-19-28-65)98(148)122-77(44-57(3)4)99(149)126-82(51-86(114)140)97(147)118-61(11)93(143)121-79(47-66-29-20-17-21-30-66)104(154)133-91(63(13)137)108(158)130-88(59(7)8)106(156)134-92(64(14)138)109(159)131-89(60(9)10)110(160)135-41-26-34-85(135)105(155)120-74(33-24-25-40-112)95(145)127-83(52-87(141)142)103(153)129-84(111(161)162)45-58(5)6/h16-23,27-32,35-38,53-64,72,74-85,88-92,116,136-139H,24-26,33-34,39-52,112-113H2,1-15H3,(H2,114,140)(H,115,117)(H,118,147)(H,119,144)(H,120,155)(H,121,143)(H,122,148)(H,123,152)(H,124,150)(H,125,151)(H,126,149)(H,127,145)(H,128,157)(H,129,153)(H,130,158)(H,131,159)(H,132,146)(H,133,154)(H,134,156)(H,141,142)(H,161,162)/t61-,62+,63+,64+,72-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-,90-,91-,92-/m0/s1

InChIKey

SFHKDFCCPYKRKM-XRHWNUEBSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

Related CIDs

• CID 168446053