Molecule ID: 174541

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.

SMILES: N[C@@H](CCC(O)=N[C@@H](CS)C(O)=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O)C(=O)O)C(=O)O

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

InChI: InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47)/t11-,12-,13-,14-,15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 353.0 Ų
- LogP: -6.7