3-[[2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)ethanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: 3-[[2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)ethanoyl]amino]-3-phenyl-propanoic acid Openeye Name: 3-[[2-[(1-amino-6-isoquinolyl)amino]-2-(3-ethoxy-4-isopropoxy-phenyl)acetyl]amino]-3-phenyl-propanoic acid CAS Name: 3-[[2-[(1-amino-6-isoquinolinyl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-oxoethyl]amino]-3-phenylpropanoic acid IUPAC Name: 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-phenylpropanoic acid Traditional Name: 3-[[2-[(1-amino-6-isoquinolyl)amino]-2-(3-ethoxy-4-isopropoxy-phenyl)acetyl]amino]-3-phenyl-propionic acid Formula: C31H34N4O5 MolecularWeight: 542.62546

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C(=O)NC(CC(=O)O)C2=CC=CC=C2)NC3=CC4=C(C=C3)C(=NC=C4)N)OC(C)C

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C(=O)NC(CC(=O)O)C2=CC=CC=C2)NC3=CC4=C(C=C3)C(=NC=C4)N)OC(C)C

InChI

InChI=1S/C31H34N4O5/c1-4-39-27-17-22(10-13-26(27)40-19(2)3)29(34-23-11-12-24-21(16-23)14-15-33-30(24)32)31(38)35-25(18-28(36)37)20-8-6-5-7-9-20/h5-17,19,25,29,34H,4,18H2,1-3H3,(H2,32,33)(H,35,38)(H,36,37)