Imsamotide

Structural Information

Molecular Formula

C₁₀₆H₁₈₀N₂₄O₃₁S

SMILES

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

InChI

InChI=1S/C106H180N24O31S/c1-21-58(16)84(129-94(148)69(35-38-81(136)137)118-97(151)73(44-54(8)9)121-99(153)71(42-52(4)5)120-87(141)60(18)112-91(145)66(32-26-28-40-108)115-96(150)72(43-53(6)7)122-100(154)75(46-56(12)13)124-105(159)85(62(20)132)130-89(143)64(109)48-82(138)139)104(158)113-61(19)88(142)126-77(49-131)101(155)127-78(50-162)102(156)123-74(45-55(10)11)98(152)117-68(34-37-80(134)135)92(146)114-65(31-25-27-39-107)90(144)111-59(17)86(140)119-70(41-51(2)3)95(149)116-67(33-36-79(110)133)93(147)128-83(57(14)15)103(157)125-76(106(160)161)47-63-29-23-22-24-30-63/h22-24,29-30,51-62,64-78,83-85,131-132,162H,21,25-28,31-50,107-109H2,1-20H3,(H2,110,133)(H,111,144)(H,112,145)(H,113,158)(H,114,146)(H,115,150)(H,116,149)(H,117,152)(H,118,151)(H,119,140)(H,120,141)(H,121,153)(H,122,154)(H,123,156)(H,124,159)(H,125,157)(H,126,142)(H,127,155)(H,128,147)(H,129,148)(H,130,143)(H,134,135)(H,136,137)(H,138,139)(H,160,161)/t58-,59-,60-,61-,62+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-,85-/m0/s1

InChIKey

AWVBBFQUFXCVGF-YFGWCFLESA-N

Compound name

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 167312372