Molecule ID: 46906067

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-(6-bromohexanoylamino)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 6-bromohexanoyl 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 polypeptide and a lipopeptide.

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)CCCCCBr)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][Ring1][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][S][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][Br][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/C67H103BrN14O25/c1-8-35(4)55(81-66(105)56(37(6)83)82-57(96)36(5)72-58(97)40(75-63(102)46(32-53(94)95)73-38(7)84)19-14-16-30-70-48(86)20-13-10-15-29-68)64(103)71-33-49(87)74-45(31-39-17-11-9-12-18-39)62(101)77-43(23-27-51(90)91)61(100)80-54(34(2)3)65(104)78-41(21-25-47(69)85)59(98)76-42(22-26-50(88)89)60(99)79-44(67(106)107)24-28-52(92)93/h9,11-12,17-18,34-37,40-46,54-56,83H,8,10,13-16,19-33H2,1-7H3,(H2,69,85)(H,70,86)(H,71,103)(H,72,97)(H,73,84)(H,74,87)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,54-,55-,56-/m0/s1

Molecular Properties:
- Polar Surface Area: 628.0 Ų
- LogP: -2.2