3-[[3-(2-phenylethanoylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(2-phenylethanoylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-[(2-phenylacetyl)amino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[oxo-[3-[(1-oxo-2-phenylethyl)amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]phenyl]methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-[(2-phenylacetyl)amino]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-[(2-phenylacetyl)amino]-4-[4-(2-thenoyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C32H31N5O5S MolecularWeight: 597.68404

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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)NC(=O)CC4=CC=CC=C4)C(=O)C5=CC=CS5

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)NC(=O)CC4=CC=CC=C4)C(=O)C5=CC=CS5

InChI

InChI=1S/C32H31N5O5S/c38-29(18-22-6-2-1-3-7-22)34-26-19-23(31(41)35-25(20-30(39)40)24-8-4-12-33-21-24)10-11-27(26)36-13-15-37(16-14-36)32(42)28-9-5-17-43-28/h1-12,17,19,21,25H,13-16,18,20H2,(H,34,38)(H,35,41)(H,39,40)