3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(2-phenoxyethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(2-phenoxyethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]-3-[(1-oxo-2-phenoxyethyl)amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C31H34N4O6S MolecularWeight: 590.68986

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)COC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)COC5=CC=CC=C5

InChI

InChI=1S/C31H34N4O6S/c36-28(20-41-23-6-2-1-3-7-23)32-24-18-22(30(39)33-25(19-29(37)38)27-8-4-17-42-27)11-12-26(24)34-13-5-14-35(16-15-34)31(40)21-9-10-21/h1-4,6-8,11-12,17-18,21,25H,5,9-10,13-16,19-20H2,(H,32,36)(H,33,39)(H,37,38)