Molecule ID: 115098

IUPAC Name: (2S)-2-amino-5-[[(4R,23R)-4-[[(4S)-4-amino-4-carboxybutanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracos-23-yl]amino]-5-oxopentanoic acid

Description: The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+).

SMILES: N[C@@H](CCC(O)=N[C@H]1CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(O)=NCCCNCCCCN=C(O)CN=C1O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Branch1][#C][C][C][C][Branch1][C][O][=N][C@H1][C][S][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][Branch1][C][O][C][N][=C][Ring2][Ring2][Branch1][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 364.0 Ų
- LogP: -9.2