Molecule ID: 91666347

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]-3-methylbutanoic acid

Description: The molecule is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V 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(=O)O)C(C)C)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][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1

Molecular Properties:
- Polar Surface Area: 427.0 Ų
- LogP: -3.2