Molecule ID: 91826540

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]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-Ala-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 histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. 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](C)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][#Branch2][N][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][C][C][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/C90H142N24O23/c1-12-48(8)70(85(132)108-69(47(6)7)84(131)111-72(51(11)116)87(134)113-39-23-31-61(113)80(127)101-56(30-21-37-98-90(96)97)76(123)110-71(50(10)115)88(135)114-40-24-33-63(114)89(136)137)109-79(126)59(43-65(94)118)104-75(122)55(29-19-20-36-91)100-77(124)58(42-53-27-17-14-18-28-53)103-78(125)57(41-52-25-15-13-16-26-52)102-73(120)49(9)99-82(129)67(45(2)3)107-83(130)68(46(4)5)106-81(128)62-32-22-38-112(62)86(133)60(44-66(95)119)105-74(121)54(92)34-35-64(93)117/h13-18,25-28,45-51,54-63,67-72,115-116H,12,19-24,29-44,91-92H2,1-11H3,(H2,93,117)(H2,94,118)(H2,95,119)(H,99,129)(H,100,124)(H,101,127)(H,102,120)(H,103,125)(H,104,122)(H,105,121)(H,106,128)(H,107,130)(H,108,132)(H,109,126)(H,110,123)(H,111,131)(H,136,137)(H4,96,97,98)/t48?,49-,50?,51?,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,67-,68-,69-,70-,71-,72-/m0/s1

Molecular Properties:
- Polar Surface Area: 760.0 Ų
- LogP: -5.2