3-[[3-nitro-4-[4-(2-phenylethanoyl)piperazin-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-nitro-4-[4-(2-phenylethanoyl)piperazin-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-nitro-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-nitro-4-[4-(1-oxo-2-phenylethyl)-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-nitro-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-nitro-4-[4-(2-phenylacetyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H27N5O6 MolecularWeight: 517.53318

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)[N+](=O)[O-])C(=O)CC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)[N+](=O)[O-])C(=O)CC4=CC=CC=C4

InChI

InChI=1S/C27H27N5O6/c33-25(15-19-5-2-1-3-6-19)31-13-11-30(12-14-31)23-9-8-20(16-24(23)32(37)38)27(36)29-22(17-26(34)35)21-7-4-10-28-18-21/h1-10,16,18,22H,11-15,17H2,(H,29,36)(H,34,35)