The molecule is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence.
IUPAC name: (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCCCN)C(=N)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C96H159N33O29/c1-48(2)44-64(90(154)117-55(21-14-42-112-96(109)110)81(145)127-66(47-75(105)137)92(156)128-67(45-49(3)4)94(158)129-43-15-22-68(129)93(157)124-61(28-36-74(104)136)86(150)119-57(24-32-70(100)132)83(147)114-52(78(106)142)18-9-11-39-97)125-89(153)63(30-38-77(140)141)122-80(144)54(20-13-41-111-95(107)108)115-79(143)53(19-10-12-40-98)116-91(155)65(46-51-16-7-6-8-17-51)126-88(152)60(27-35-73(103)135)121-84(148)59(26-34-72(102)134)120-87(151)62(29-37-76(138)139)123-85(149)58(25-33-71(101)133)118-82(146)56(113-50(5)130)23-31-69(99)131/h6-8,16-17,48-49,52-68H,9-15,18-47,97-98H2,1-5H3,(H2,99,131)(H2,100,132)(H2,101,133)(H2,102,134)(H2,103,135)(H2,104,136)(H2,105,137)(H2,106,142)(H,113,130)(H,114,147)(H,115,143)(H,116,155)(H,117,154)(H,118,146)(H,119,150)(H,120,151)(H,121,148)(H,122,144)(H,123,149)(H,124,157)(H,125,153)(H,126,152)(H,127,145)(H,128,156)(H,138,139)(H,140,141)(H4,107,108,111)(H4,109,110,112)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
Topological polar surface area: 1080.0
XLogP: -16.8