disodium 2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbonylamino]-3-sulfanyl-propanoate

Systemtic Name: disodium 2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbonylamino]-3-sulfanyl-propanoate Openeye Name: disodium 2-[[2-phenyl-4-(3-pyridyloxymethyl)benzoyl]amino]-3-sulfanyl-propanoate CAS Name: disodium 3-mercapto-2-[[oxo-[2-phenyl-4-(3-pyridinyloxymethyl)phenyl]methyl]amino]propanoate IUPAC Name: disodium 2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-3-sulfanylpropanoate Traditional Name: disodium 3-mercapto-2-[[2-phenyl-4-(3-pyridyloxymethyl)benzoyl]amino]propionate Formula: C44H38N4Na2O8S2 MolecularWeight: 860.90406

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(C=CC(=C2)COC3=CN=CC=C3)C(=O)NC(CS)C(=O)[O-].C1=CC=C(C=C1)C2=C(C=CC(=C2)COC3=CN=CC=C3)C(=O)NC(CS)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)C2=C(C=CC(=C2)COC3=CN=CC=C3)C(=O)NC(CS)C(=O)[O-].C1=CC=C(C=C1)C2=C(C=CC(=C2)COC3=CN=CC=C3)C(=O)NC(CS)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/2C22H20N2O4S.2Na/c2*25-21(24-20(14-29)22(26)27)18-9-8-15(13-28-17-7-4-10-23-12-17)11-19(18)16-5-2-1-3-6-16;;/h2*1-12,20,29H,13-14H2,(H,24,25)(H,26,27);;/q;;2*+1/p-2