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

Systemtic Name: 3-[[3-(oxolan-2-ylcarbonylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-(3-pyridyl)-3-[[3-(tetrahydrofuran-2-carbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]propanoic acid CAS Name: 3-[[oxo-[3-[[oxo(2-oxolanyl)methyl]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-(oxolane-2-carbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-(3-pyridyl)-3-[[3-(tetrahydrofuran-2-carbonylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]propionic acid Formula: C30H33N5O6S MolecularWeight: 591.67792

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(OC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5=CC=CS5

Isomeric SMILES

C1CC(OC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5=CC=CS5

InChI

InChI=1S/C30H33N5O6S/c36-27(37)18-22(21-5-1-10-31-19-21)32-28(38)20-8-9-24(23(17-20)33-29(39)25-6-2-15-41-25)34-11-4-12-35(14-13-34)30(40)26-7-3-16-42-26/h1,3,5,7-10,16-17,19,22,25H,2,4,6,11-15,18H2,(H,32,38)(H,33,39)(H,36,37)