Molecule ID: 91826528

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]-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 seventeen-membered polypeptide comprising the sequence 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. 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](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(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][O][Ring1][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][Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][#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][C][N][C][C][C][=Branch1][C][=N][O][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/C93H144N26O23/c1-11-50(8)73(88(137)113-72(49(6)7)87(136)116-75(52(10)121)90(139)118-38-22-30-64(118)83(132)105-58(29-20-36-102-93(99)100)78(127)115-74(51(9)120)91(140)119-39-23-32-66(119)92(141)142)114-82(131)62(43-68(97)123)108-77(126)57(28-18-19-35-94)104-79(128)59(40-53-24-14-12-15-25-53)106-80(129)60(41-54-26-16-13-17-27-54)107-81(130)61(42-55-45-101-46-103-55)109-85(134)70(47(2)3)112-86(135)71(48(4)5)111-84(133)65-31-21-37-117(65)89(138)63(44-69(98)124)110-76(125)56(95)33-34-67(96)122/h12-17,24-27,45-52,56-66,70-75,120-121H,11,18-23,28-44,94-95H2,1-10H3,(H2,96,122)(H2,97,123)(H2,98,124)(H,101,103)(H,104,128)(H,105,132)(H,106,129)(H,107,130)(H,108,126)(H,109,134)(H,110,125)(H,111,133)(H,112,135)(H,113,137)(H,114,131)(H,115,127)(H,116,136)(H,141,142)(H4,99,100,102)/t50?,51?,52?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-,73-,74-,75-/m0/s1

Molecular Properties:
- Polar Surface Area: 789.0 Ų
- LogP: -5.5