Molecule ID: 169636

IUPAC Name: N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide

Description: The molecule is a homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has a role as a siderophore. It is a homodetic cyclic peptide and a macrocycle.

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

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

InChI: InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/t19-,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 296.0 Ų
- LogP: -4.7