Molecule ID: 46906070

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-(octanoylamino)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 an octanoyl 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: CCCCCCCC(O)=NCCCC[C@H](N=C(O)[C@H](CC(=O)O)N=C(C)O)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=N[C@H](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)[C@@H](C)CC)[C@@H](C)O

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

InChI: InChI=1S/C69H108N14O25/c1-9-11-12-13-17-23-50(87)71-32-19-18-22-42(76-65(103)48(34-55(95)96)74-40(8)85)60(98)73-38(6)59(97)83-58(39(7)84)68(106)82-57(37(5)10-2)66(104)72-35-51(88)75-47(33-41-20-15-14-16-21-41)64(102)78-45(26-30-53(91)92)63(101)81-56(36(3)4)67(105)79-43(24-28-49(70)86)61(99)77-44(25-29-52(89)90)62(100)80-46(69(107)108)27-31-54(93)94/h14-16,20-21,36-39,42-48,56-58,84H,9-13,17-19,22-35H2,1-8H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1

Molecular Properties:
- Polar Surface Area: 628.0 Ų
- LogP: -0.9