Molecule ID: 91826539

IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

Description: The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.

SMILES: CCC(C)[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(O)=N[C@H](C(O)=N[C@H](C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)O)C(C)O)C(C)C

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

InChI: InChI=1S/C136H216N40O34/c1-11-76(8)111(131(205)170-110(75(6)7)130(204)173-113(78(10)178)133(207)175-58-30-42-97(175)126(200)161-89(41-28-56-149-136(146)147)120(194)172-112(77(9)177)134(208)176-59-31-44-99(176)135(209)210)171-125(199)95(64-101(144)181)165-123(197)93(62-81-45-47-83(179)48-46-81)163-121(195)91(60-79-32-14-12-15-33-79)162-122(196)92(61-80-34-16-13-17-35-80)164-124(198)94(63-82-66-148-72-155-82)166-128(202)108(73(2)3)169-129(203)109(74(4)5)168-127(201)98-43-29-57-174(98)132(206)96(65-102(145)182)167-119(193)90(49-50-100(143)180)160-107(187)71-154-118(192)88(40-22-27-55-141)159-106(186)70-153-117(191)87(39-21-26-54-140)158-105(185)69-152-116(190)86(38-20-25-53-139)157-104(184)68-151-115(189)85(37-19-24-52-138)156-103(183)67-150-114(188)84(142)36-18-23-51-137/h12-17,32-35,45-48,66,72-78,84-99,108-113,177-179H,11,18-31,36-44,49-65,67-71,137-142H2,1-10H3,(H2,143,180)(H2,144,181)(H2,145,182)(H,148,155)(H,150,188)(H,151,189)(H,152,190)(H,153,191)(H,154,192)(H,156,183)(H,157,184)(H,158,185)(H,159,186)(H,160,187)(H,161,200)(H,162,196)(H,163,195)(H,164,198)(H,165,197)(H,166,202)(H,167,193)(H,168,201)(H,169,203)(H,170,205)(H,171,199)(H,172,194)(H,173,204)(H,209,210)(H4,146,147,149)/t76?,77?,78?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,108-,109-,110-,111-,112-,113-/m0/s1

Molecular Properties:
- Polar Surface Area: 1200.0 Ų
- LogP: -9.7