Molecule ID: 90659818

IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histidyl, glutaminyl, alpha-glutamyl, cysteinyl, prolyl, arginyl and leucinamide residues joined in sequence. A synthetic version of the peptide epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a polypeptide and a peptidyl amide.

SMILES: CCC(C)[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CO)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@@H](N)CCC(=N)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCSC)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(C)C)C(=N)O

SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch2][S][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=N][O][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][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][S][C][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][NH1][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][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][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][C][C][C][=Branch1][C][=N][O]

InChI: InChI=1S/C145H227N45O49S2/c1-8-71(6)114(139(236)174-78(17-9-10-47-146)117(214)166-82(33-40-105(149)197)122(219)172-88(46-54-241-7)126(223)176-90(56-70(4)5)128(225)178-92(59-74-63-159-68-163-74)130(227)170-83(34-41-106(150)198)121(218)169-87(38-45-110(204)205)125(222)186-100(67-240)142(239)190-53-16-21-101(190)136(233)173-81(20-13-50-162-145(157)158)120(217)175-89(115(152)212)55-69(2)3)187-127(224)84(35-42-107(151)199)167-118(215)79(18-11-48-160-143(153)154)164-131(228)93(60-111(206)207)179-124(221)86(37-44-109(202)203)171-132(229)94(61-112(208)209)180-134(231)97(64-191)183-129(226)91(57-72-24-28-75(194)29-25-72)177-123(220)85(36-43-108(200)201)168-119(216)80(19-12-49-161-144(155)156)165-133(230)95(62-113(210)211)181-137(234)102-22-14-51-188(102)140(237)96(58-73-26-30-76(195)31-27-73)182-135(232)98(65-192)184-138(235)103-23-15-52-189(103)141(238)99(66-193)185-116(213)77(147)32-39-104(148)196/h24-31,63,68-71,77-103,114,191-195,240H,8-23,32-62,64-67,146-147H2,1-7H3,(H2,148,196)(H2,149,197)(H2,150,198)(H2,151,199)(H2,152,212)(H,159,163)(H,164,228)(H,165,230)(H,166,214)(H,167,215)(H,168,216)(H,169,218)(H,170,227)(H,171,229)(H,172,219)(H,173,233)(H,174,236)(H,175,217)(H,176,223)(H,177,220)(H,178,225)(H,179,221)(H,180,231)(H,181,234)(H,182,232)(H,183,226)(H,184,235)(H,185,213)(H,186,222)(H,187,224)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t71?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,114-/m0/s1

Molecular Properties:
- Polar Surface Area: 1590.0 Ų
- LogP: -19.7