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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)CC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)CC5=CC=CC=C5

InChI

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