Molecule ID: 49852324

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylazaniumyl]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

Description: The molecule is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.

SMILES: N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=NCCCNCCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H]([NH3+])C(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Branch1][S][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][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][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,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)/p+1/t16-,17-,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 329.0 Ų
- LogP: -7.8