Molecule ID: 131953079

IUPAC Name: (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-(2-carboxyethylamino)-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

Description: The molecule is a tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has a role as a peptide probe and a peptide allergen.

SMILES: CN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN=C(O)CCCCC1SCC2N=C(O)NC21)C(O)=NCCC(=O)O

SELFIES: [C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][N][Ring1][Branch1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=N][C][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][S][C][C][N][=C][Branch1][C][O][N][C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C36H53N11O12S/c1-46(23-12-13-24(47(57)58)32-31(23)44-59-45-32)25(18-29(51)52)35(55)41-21(8-4-6-15-37)34(54)40-20(33(53)39-17-14-28(49)50)9-5-7-16-38-27(48)11-3-2-10-26-30-22(19-60-26)42-36(56)43-30/h12-13,20-22,25-26,30H,2-11,14-19,37H2,1H3,(H,38,48)(H,39,53)(H,40,54)(H,41,55)(H,49,50)(H,51,52)(H2,42,43,56)/t20-,21-,22?,25-,26?,30?/m0/s1

Molecular Properties:
- Polar Surface Area: 371.0 Ų
- LogP: -3.0