The molecule is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence.
IUPAC name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)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][=O][O][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][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][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][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][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/C87H130N26O30/c1-43(118)97-50(25-28-69(125)126)72(129)99-49(10-4-30-96-87(94)95)71(128)104-55(37-67(91)123)83(140)110-31-5-11-61(110)79(136)102-53(35-44-15-19-46(119)20-16-44)75(132)108-60(42-117)86(143)113-34-8-14-64(113)82(139)107-58(40-115)78(135)101-52(24-27-66(90)122)74(131)105-56(38-68(92)124)84(141)111-32-6-12-62(111)80(137)103-54(36-45-17-21-47(120)22-18-45)76(133)109-59(41-116)85(142)112-33-7-13-63(112)81(138)106-57(39-114)77(134)100-51(23-26-65(89)121)73(130)98-48(70(93)127)9-2-3-29-88/h15-22,48-64,114-117,119-120H,2-14,23-42,88H2,1H3,(H2,89,121)(H2,90,122)(H2,91,123)(H2,92,124)(H2,93,127)(H,97,118)(H,98,130)(H,99,129)(H,100,134)(H,101,135)(H,102,136)(H,103,137)(H,104,128)(H,105,131)(H,106,138)(H,107,139)(H,108,132)(H,109,133)(H,125,126)(H4,94,95,96)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
Topological polar surface area: 922.0
XLogP: -14.9