3-[[3-nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[3-nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[3-nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)benzoyl]amino]propanoic acid CAS Name: 3-[[[3-nitro-5-[oxo-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[3-nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)benzoyl]amino]propanoic acid Traditional Name: 3-[[3-nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)benzoyl]amino]propionic acid Formula: C20H20N4O6 MolecularWeight: 412.396

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCC2=C1C=CC(=C2)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)NCCC(=O)O

Isomeric SMILES

C1CNCC2=C1C=CC(=C2)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)NCCC(=O)O

InChI

InChI=1S/C20H20N4O6/c25-18(26)4-6-22-19(27)13-7-14(10-17(9-13)24(29)30)20(28)23-16-2-1-12-3-5-21-11-15(12)8-16/h1-2,7-10,21H,3-6,11H2,(H,22,27)(H,23,28)(H,25,26)