Molecule ID: 49792001

IUPAC Name: (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxylato-4-oxobutyl]amino]-1-carboxylato-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylate

Description: The molecule is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran.

SMILES: NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](C(=O)O)[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)cc2)co1

SELFIES: [N][C][C][=C][C][Branch2][=Branch1][#C][C][O][C][=C][C][=C][Branch2][Branch1][P][C][C][N][=C][Branch1][C][O-1][C][C][C@H1][Branch2][Ring2][#C][N][=C][Branch1][C][O-1][C][C][C@H1][Branch2][Ring1][#C][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][N][=C][O][Ring2][Branch1][Ring1]

InChI: InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 338.0 Ų
- LogP: -0.4