3-[(2-cyanopyrimidin-5-yl)carbamothioylamino]-4-[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[(2-cyanopyrimidin-5-yl)carbamothioylamino]-4-[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[(1-benzyl-2-methoxy-2-oxo-ethyl)amino]-3-[(2-cyanopyrimidin-5-yl)carbamothioylamino]-4-oxo-butanoic acid CAS Name: 3-[[[(2-cyano-5-pyrimidinyl)amino]-sulfanylidenemethyl]amino]-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid IUPAC Name: 3-[(2-cyanopyrimidin-5-yl)carbamothioylamino]-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid Traditional Name: 4-[(1-benzyl-2-keto-2-methoxy-ethyl)amino]-3-[(2-cyanopyrimidin-5-yl)thiocarbamoylamino]-4-keto-butyric acid Formula: C20H20N6O5S MolecularWeight: 456.475

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=S)NC2=CN=C(N=C2)C#N

Isomeric SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=S)NC2=CN=C(N=C2)C#N

InChI

InChI=1S/C20H20N6O5S/c1-31-19(30)15(7-12-5-3-2-4-6-12)25-18(29)14(8-17(27)28)26-20(32)24-13-10-22-16(9-21)23-11-13/h2-6,10-11,14-15H,7-8H2,1H3,(H,25,29)(H,27,28)(H2,24,26,32)