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

Systemtic Name: 2-[[(2R)-1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]ethanoic acid Openeye Name: 2-[[(1R)-2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]amino]acetic acid CAS Name: 2-[[(2R)-1-[(2S)-2-[[(1-amino-6-isoquinolinyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid IUPAC Name: 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid Traditional Name: 2-[[(1R)-2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidino]-1-benzyl-2-keto-ethyl]amino]acetic acid Formula: C26H29N5O4 MolecularWeight: 475.53956

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C26H29N5O4/c27-24-20-9-8-18(13-19(20)10-11-28-24)15-30-25(34)22-7-4-12-31(22)26(35)21(29-16-23(32)33)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,21-22,29H,4,7,12,14-16H2,(H2,27,28)(H,30,34)(H,32,33)/t21-,22+/m1/s1