Molecule ID: 70789000

IUPAC Name: 5-[[(5S)-5-amino-6-[[(2S)-1-[[(5S)-6-amino-5-[3-[2-[2-[[(2S)-2-carboxy-2-(2,4-dinitroanilino)ethyl]amino]-2-oxoethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

Description: The molecule is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,4-dinitrophenyl group.

SMILES: N=C(O)[C@H](CCCCN=C(O)[C@H](CCC(=O)O)N=C(O)[C@@H](N)CCCCN=C(S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)N=C(O)CCOCCOCC(O)=NC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

SELFIES: [N][=C][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][Branch1][C][O][=N][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C54H63N11O20S/c55-37(5-1-3-19-58-54(86)60-29-7-11-33(36(23-29)52(75)76)48-34-12-9-31(66)25-43(34)85-44-26-32(67)10-13-35(44)48)50(73)63-40(15-16-47(70)71)51(74)57-18-4-2-6-39(49(56)72)62-45(68)17-20-83-21-22-84-28-46(69)59-27-41(53(77)78)61-38-14-8-30(64(79)80)24-42(38)65(81)82/h7-14,23-26,37,39-41,61,66H,1-6,15-22,27-28,55H2,(H2,56,72)(H,57,74)(H,59,69)(H,62,68)(H,63,73)(H,70,71)(H,75,76)(H,77,78)(H2,58,60,86)/t37-,39-,40-,41-/m0/s1

Molecular Properties:
- Polar Surface Area: 522.0 Ų
- LogP: -1.6