Molecule ID: 46906095

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-(4-chlorophenyl)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-(4-chlorophenyl)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 polypeptide, a lipopeptide and a member of monochlorobenzenes.

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/c1ccc(Cl)cc1)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][Branch1][C][Cl][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/C70H99ClN14O25/c1-8-36(4)58(84-69(108)59(38(6)86)85-60(99)37(5)75-61(100)43(78-66(105)49(33-56(97)98)76-39(7)87)16-12-13-31-73-51(89)27-19-40-17-20-42(71)21-18-40)67(106)74-34-52(90)77-48(32-41-14-10-9-11-15-41)65(104)80-46(24-29-54(93)94)64(103)83-57(35(2)3)68(107)81-44(22-26-50(72)88)62(101)79-45(23-28-53(91)92)63(102)82-47(70(109)110)25-30-55(95)96/h9-11,14-15,17-21,27,35-38,43-49,57-59,86H,8,12-13,16,22-26,28-34H2,1-7H3,(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)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 628.0 Ų
- LogP: -1.2