2-[[2-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-[(4-fluorophenyl)methyl]amino]ethanoic acid

Systemtic Name: 2-[[2-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-[(4-fluorophenyl)methyl]amino]ethanoic acid Openeye Name: 2-[[2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-[(4-fluorophenyl)methyl]amino]acetic acid CAS Name: 2-[[2-[(2S)-2-[[(1-amino-6-isoquinolinyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]acetic acid IUPAC Name: 2-[[2-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]acetic acid Traditional Name: 2-[[2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidino]-2-keto-ethyl]-(4-fluorobenzyl)amino]acetic acid Formula: C26H28FN5O4 MolecularWeight: 493.530023

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)CN(CC2=CC=C(C=C2)F)CC(=O)O)C(=O)NCC3=CC4=C(C=C3)C(=NC=C4)N

Isomeric SMILES

C1C[C@H](N(C1)C(=O)CN(CC2=CC=C(C=C2)F)CC(=O)O)C(=O)NCC3=CC4=C(C=C3)C(=NC=C4)N

InChI

InChI=1S/C26H28FN5O4/c27-20-6-3-17(4-7-20)14-31(16-24(34)35)15-23(33)32-11-1-2-22(32)26(36)30-13-18-5-8-21-19(12-18)9-10-29-25(21)28/h3-10,12,22H,1-2,11,13-16H2,(H2,28,29)(H,30,36)(H,34,35)/t22-/m0/s1