3-[[2-[[2-[[4-(isoquinolin-3-ylcarbonylamino)phenyl]amino]-2-oxidanylidene-ethyl]-(3-methylbutyl)amino]-2-oxidanylidene-ethyl]-(3-methoxyphenyl)carbonyl-amino]propanoic acid

Systemtic Name: 3-[[2-[[2-[[4-(isoquinolin-3-ylcarbonylamino)phenyl]amino]-2-oxidanylidene-ethyl]-(3-methylbutyl)amino]-2-oxidanylidene-ethyl]-(3-methoxyphenyl)carbonyl-amino]propanoic acid Openeye Name: 3-[[2-[isopentyl-[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(3-methoxybenzoyl)amino]propanoic acid CAS Name: 3-[[2-[[2-[4-[[3-isoquinolinyl(oxo)methyl]amino]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[(3-methoxyphenyl)-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid Traditional Name: 3-[[2-[isoamyl-[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-keto-ethyl]amino]-2-keto-ethyl]-m-anisoyl-amino]propionic acid Formula: C36H39N5O7 MolecularWeight: 653.72416

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN(CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=N2)C(=O)CN(CCC(=O)O)C(=O)C4=CC(=CC=C4)OC

Isomeric SMILES

CC(C)CCN(CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=N2)C(=O)CN(CCC(=O)O)C(=O)C4=CC(=CC=C4)OC

InChI

InChI=1S/C36H39N5O7/c1-24(2)15-17-40(33(43)23-41(18-16-34(44)45)36(47)26-9-6-10-30(19-26)48-3)22-32(42)38-28-11-13-29(14-12-28)39-35(46)31-20-25-7-4-5-8-27(25)21-37-31/h4-14,19-21,24H,15-18,22-23H2,1-3H3,(H,38,42)(H,39,46)(H,44,45)