Molecule ID: 91826542

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)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]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 seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Ala-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 the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))]. It has a role as an epitope.

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](C)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(=N)O)N=C(O)[C@@H](N)CCC(=N)O)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][#Branch2][=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][Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][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][C][N][C][C][C][=Branch1][C][=N][O][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/C91H140N26O23/c1-10-48(6)71(86(135)111-70(47(4)5)85(134)114-73(51(9)119)88(137)116-37-21-30-64(116)83(132)104-57(28-19-35-100-91(97)98)77(126)113-72(50(8)118)89(138)117-38-22-31-65(117)90(139)140)112-81(130)61(42-67(95)121)107-76(125)56(27-17-18-34-92)103-78(127)58(39-52-23-13-11-14-24-52)105-79(128)59(40-53-25-15-12-16-26-53)106-80(129)60(41-54-44-99-45-101-54)108-84(133)69(46(2)3)110-74(123)49(7)102-82(131)63-29-20-36-115(63)87(136)62(43-68(96)122)109-75(124)55(93)32-33-66(94)120/h11-16,23-26,44-51,55-65,69-73,118-119H,10,17-22,27-43,92-93H2,1-9H3,(H2,94,120)(H2,95,121)(H2,96,122)(H,99,101)(H,102,131)(H,103,127)(H,104,132)(H,105,128)(H,106,129)(H,107,125)(H,108,133)(H,109,124)(H,110,123)(H,111,135)(H,112,130)(H,113,126)(H,114,134)(H,139,140)(H4,97,98,100)/t48?,49-,50?,51?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,73-/m0/s1

Molecular Properties:
- Polar Surface Area: 789.0 Ų
- LogP: -6.4