Molecule ID: 91826527

IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-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]hexanoyl]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-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope 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](CCCCN)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][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][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/C133H219N41O33/c1-11-75(8)108(128(202)168-107(74(6)7)127(201)171-110(77(10)176)130(204)173-58-32-45-94(173)123(197)160-87(44-30-56-147-133(144)145)118(192)170-109(76(9)175)131(205)174-59-33-47-96(174)132(206)207)169-122(196)92(63-98(142)178)163-116(190)86(43-23-29-55-139)159-119(193)89(60-78-34-14-12-15-35-78)161-120(194)90(61-79-36-16-13-17-37-79)162-121(195)91(62-80-65-146-71-153-80)164-125(199)105(72(2)3)167-126(200)106(73(4)5)166-124(198)95-46-31-57-172(95)129(203)93(64-99(143)179)165-117(191)88(48-49-97(141)177)158-104(184)70-152-115(189)85(42-22-28-54-138)157-103(183)69-151-114(188)84(41-21-27-53-137)156-102(182)68-150-113(187)83(40-20-26-52-136)155-101(181)67-149-112(186)82(39-19-25-51-135)154-100(180)66-148-111(185)81(140)38-18-24-50-134/h12-17,34-37,65,71-77,81-96,105-110,175-176H,11,18-33,38-64,66-70,134-140H2,1-10H3,(H2,141,177)(H2,142,178)(H2,143,179)(H,146,153)(H,148,185)(H,149,186)(H,150,187)(H,151,188)(H,152,189)(H,154,180)(H,155,181)(H,156,182)(H,157,183)(H,158,184)(H,159,193)(H,160,197)(H,161,194)(H,162,195)(H,163,190)(H,164,199)(H,165,191)(H,166,198)(H,167,200)(H,168,202)(H,169,196)(H,170,192)(H,171,201)(H,206,207)(H4,144,145,147)/t75?,76?,77?,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-,107-,108-,109-,110-/m0/s1

Molecular Properties:
- Polar Surface Area: 1210.0 Ų
- LogP: -11.2