[(2R)-1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamic acid

Systemtic Name: [(2R)-1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamic acid Openeye Name: [(1R)-2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]carbamic acid CAS Name: [(2R)-1-[(2S)-2-[[(1-amino-6-isoquinolinyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid IUPAC Name: [(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid Traditional Name: [(1R)-2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidino]-1-benzyl-2-keto-ethyl]carbamic acid Formula: C25H27N5O4 MolecularWeight: 461.51298

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N5O4/c26-22-19-9-8-17(13-18(19)10-11-27-22)15-28-23(31)21-7-4-12-30(21)24(32)20(29-25(33)34)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,20-21,29H,4,7,12,14-15H2,(H2,26,27)(H,28,31)(H,33,34)/t20-,21+/m1/s1