3-[[3-nitro-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-nitro-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-nitro-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-nitro-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-nitro-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-nicotinoyl-1,4-diazepan-1-yl)-3-nitro-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C25H25N5O6S MolecularWeight: 523.5609

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CN=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CN=CC=C2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)[N+](=O)[O-]

InChI

InChI=1S/C25H25N5O6S/c31-23(32)15-19(22-5-2-13-37-22)27-24(33)17-6-7-20(21(14-17)30(35)36)28-9-3-10-29(12-11-28)25(34)18-4-1-8-26-16-18/h1-2,4-8,13-14,16,19H,3,9-12,15H2,(H,27,33)(H,31,32)