1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

Systemtic Name: 1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid Openeye Name: 1-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid CAS Name: 1-[[(2S)-2-[[(1-amino-6-isoquinolinyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid IUPAC Name: 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid Traditional Name: 1-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid Formula: C26H27N5O4 MolecularWeight: 473.52368

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C2C3=CC=CC=C3CCN2C(=O)O)C(=O)NCC4=CC5=C(C=C4)C(=NC=C5)N

Isomeric SMILES

C1C[C@H](N(C1)C(=O)C2C3=CC=CC=C3CCN2C(=O)O)C(=O)NCC4=CC5=C(C=C4)C(=NC=C5)N

InChI

InChI=1S/C26H27N5O4/c27-23-20-8-7-16(14-18(20)9-11-28-23)15-29-24(32)21-6-3-12-30(21)25(33)22-19-5-2-1-4-17(19)10-13-31(22)26(34)35/h1-2,4-5,7-9,11,14,21-22H,3,6,10,12-13,15H2,(H2,27,28)(H,29,32)(H,34,35)/t21-,22?/m0/s1