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

Systemtic Name: 3-[[3-(2-phenylethanoylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-[(2-phenylacetyl)amino]-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[oxo-[3-[(1-oxo-2-phenylethyl)amino]-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-[(2-phenylacetyl)amino]-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-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C33H33N5O5S MolecularWeight: 611.71062

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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)NC(=O)CC5=CC=CC=C5

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)NC(=O)CC5=CC=CC=C5

InChI

InChI=1S/C33H33N5O5S/c39-30(19-23-7-2-1-3-8-23)35-26-20-24(32(42)36-27(21-31(40)41)29-10-5-18-44-29)11-12-28(26)37-14-6-15-38(17-16-37)33(43)25-9-4-13-34-22-25/h1-5,7-13,18,20,22,27H,6,14-17,19,21H2,(H,35,39)(H,36,42)(H,40,41)