Molecule ID: 91826559

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)-42,45-dibenzyl-33-butan-2-yl-18-(3-carbamimidamidopropyl)-15,27-bis(1-hydroxyethyl)-39-[(4-hydroxyphenyl)methyl]-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-Tyr-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 tyrosyl [MBP83-99(Y(91))].

SMILES: CCC(C)[C@@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](Cc2ccc(O)cc2)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][=N][C][C][=C][C][=C][Branch1][C][O][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][O][O]

InChI: InChI=1S/C96H139N25O23/c1-11-51(8)76-92(141)115-75(50(6)7)91(140)118-78(53(10)123)95(144)121-39-20-27-67(121)86(135)105-59(26-18-36-103-96(100)101)80(129)117-77(52(9)122)94(143)120-38-21-28-68(120)87(136)106-60(34-35-70(97)125)79(128)112-66(45-72(99)127)93(142)119-37-19-29-69(119)88(137)113-74(49(4)5)90(139)114-73(48(2)3)89(138)111-64(43-57-46-102-47-104-57)84(133)109-62(41-55-24-16-13-17-25-55)82(131)107-61(40-54-22-14-12-15-23-54)81(130)108-63(42-56-30-32-58(124)33-31-56)83(132)110-65(44-71(98)126)85(134)116-76/h12-17,22-25,30-33,46-53,59-69,73-78,122-124H,11,18-21,26-29,34-45H2,1-10H3,(H2,97,125)(H2,98,126)(H2,99,127)(H,102,104)(H,105,135)(H,106,136)(H,107,131)(H,108,130)(H,109,133)(H,110,132)(H,111,138)(H,112,128)(H,113,137)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,140)(H4,100,101,103)/t51?,52?,53?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1

Molecular Properties:
- Polar Surface Area: 749.0 Ų
- LogP: -0.2