Molecule ID: 46905044

IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Description: The molecule is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond.

SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O

SELFIES: [N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]

InChI: InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17+,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 207.0 Ų
- LogP: -3.7