2-[[2-[(2S)-2-[(1-azanylisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-[(4-methoxyphenyl)methyl]amino]ethanoic acid

Systemtic Name: 2-[[2-[(2S)-2-[(1-azanylisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-[(4-methoxyphenyl)methyl]amino]ethanoic acid Openeye Name: 2-[[2-[(2S)-2-[(1-amino-7-isoquinolyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid CAS Name: 2-[[2-[(2S)-2-[[(1-amino-7-isoquinolinyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid IUPAC Name: 2-[[2-[(2S)-2-[(1-aminoisoquinolin-7-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid Traditional Name: 2-[[2-[(2S)-2-[(1-amino-7-isoquinolyl)methylcarbamoyl]pyrrolidino]-2-keto-ethyl]-p-anisyl-amino]acetic acid Formula: C27H31N5O5 MolecularWeight: 505.56554

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CN(CC(=O)N2CCCC2C(=O)NCC3=CC4=C(C=C3)C=CN=C4N)CC(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)CN(CC(=O)N2CCC[C@H]2C(=O)NCC3=CC4=C(C=C3)C=CN=C4N)CC(=O)O

InChI

InChI=1S/C27H31N5O5/c1-37-21-8-5-18(6-9-21)15-31(17-25(34)35)16-24(33)32-12-2-3-23(32)27(36)30-14-19-4-7-20-10-11-29-26(28)22(20)13-19/h4-11,13,23H,2-3,12,14-17H2,1H3,(H2,28,29)(H,30,36)(H,34,35)/t23-/m0/s1