Molecule ID: 91826544

IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-39,42,45-tribenzyl-33-butan-2-yl-18-(3-carbamimidamidopropyl)-15,27-bis(1-hydroxyethyl)-48-(1H-imidazol-4-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanamide

Description: The molecule is a 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))].

SMILES: CCC(C)[C@@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2cnc[nH]2)N=C(O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)O)N=C(O)[C@H](C(C)C)N=C1O

SELFIES: [C][C][C][Branch1][C][C][C@@H1][N][=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][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][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][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][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][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][#Branch2][#Branch2][O]

InChI: InChI=1S/C96H139N25O22/c1-11-52(8)76-92(140)115-75(51(6)7)91(139)118-78(54(10)123)95(143)121-40-23-32-67(121)86(134)105-59(31-21-37-103-96(100)101)80(128)117-77(53(9)122)94(142)120-39-24-33-68(120)87(135)106-60(35-36-70(97)124)79(127)112-66(46-72(99)126)93(141)119-38-22-34-69(119)88(136)113-74(50(4)5)90(138)114-73(49(2)3)89(137)111-64(44-58-47-102-48-104-58)84(132)109-62(42-56-27-17-13-18-28-56)82(130)107-61(41-55-25-15-12-16-26-55)81(129)108-63(43-57-29-19-14-20-30-57)83(131)110-65(45-71(98)125)85(133)116-76/h12-20,25-30,47-54,59-69,73-78,122-123H,11,21-24,31-46H2,1-10H3,(H2,97,124)(H2,98,125)(H2,99,126)(H,102,104)(H,105,134)(H,106,135)(H,107,130)(H,108,129)(H,109,132)(H,110,131)(H,111,137)(H,112,127)(H,113,136)(H,114,138)(H,115,140)(H,116,133)(H,117,128)(H,118,139)(H4,100,101,103)/t52?,53?,54?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1

Molecular Properties:
- Polar Surface Area: 729.0 Ų
- LogP: 0.2