Molecule ID: 46906096

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Description: The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)/C=C/c1cccc(C)c1)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C

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

InChI: InChI=1S/C71H102N14O25/c1-9-38(5)59(84-70(108)60(40(7)86)85-61(99)39(6)75-62(100)44(78-67(105)50(34-57(97)98)76-41(8)87)20-13-14-31-73-52(89)27-21-43-19-15-16-37(4)32-43)68(106)74-35-53(90)77-49(33-42-17-11-10-12-18-42)66(104)80-47(24-29-55(93)94)65(103)83-58(36(2)3)69(107)81-45(22-26-51(72)88)63(101)79-46(23-28-54(91)92)64(102)82-48(71(109)110)25-30-56(95)96/h10-12,15-19,21,27,32,36,38-40,44-50,58-60,86H,9,13-14,20,22-26,28-31,33-35H2,1-8H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-21+/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-/m0/s1

Molecular Properties:
- Polar Surface Area: 628.0 Ų
- LogP: -1.5