Molecule ID: 91666345

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

Description: The molecule is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F.

SMILES: CC(C)C[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N=C(O)[C@@H](N)CCCCN)C(C)O)C(O)=N[C@H](C(O)=N[C@@H](C)C(=O)O)C(C)C

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][Branch1][#C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]

InChI: InChI=1S/C47H77N13O12/c1-24(2)19-33(44(68)59-38(25(3)4)45(69)54-26(5)47(71)72)56-43(67)35(21-36(51)62)57-42(66)32(16-10-12-18-49)55-37(63)23-53-41(65)34(20-28-22-52-31-15-8-7-13-29(28)31)58-46(70)39(27(6)61)60-40(64)30(50)14-9-11-17-48/h7-8,13,15,22,24-27,30,32-35,38-39,52,61H,9-12,14,16-21,23,48-50H2,1-6H3,(H2,51,62)(H,53,65)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,70)(H,59,68)(H,60,64)(H,71,72)/t26-,27?,30-,32-,33-,34-,35-,38-,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 427.0 Ų
- LogP: -4.2