2-[[(2R)-1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]ethanoic acid

Systemtic Name: 2-[[(2R)-1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]ethanoic acid Openeye Name: 2-[[(1R)-2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]acetic acid CAS Name: 2-[[(2R)-1-[(2S)-2-[[(1-amino-6-isoquinolinyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid IUPAC Name: 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid Traditional Name: 2-[[(1R)-2-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]pyrrolidino]-2-keto-1-p-anisyl-ethyl]amino]acetic acid Formula: C27H31N5O5 MolecularWeight: 505.56554

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)N2CCCC2C(=O)NCC3=CC4=C(C=C3)C(=NC=C4)N)NCC(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCC3=CC4=C(C=C3)C(=NC=C4)N)NCC(=O)O

InChI

InChI=1S/C27H31N5O5/c1-37-20-7-4-17(5-8-20)14-22(30-16-24(33)34)27(36)32-12-2-3-23(32)26(35)31-15-18-6-9-21-19(13-18)10-11-29-25(21)28/h4-11,13,22-23,30H,2-3,12,14-16H2,1H3,(H2,28,29)(H,31,35)(H,33,34)/t22-,23+/m1/s1