2-[(1-azanylisoquinolin-6-yl)methyl-[1-[(2S)-2-azanylpropanoyl]-2-cyclohexyl-azetidin-2-yl]carbonyl-amino]ethanoic acid

Systemtic Name: 2-[(1-azanylisoquinolin-6-yl)methyl-[1-[(2S)-2-azanylpropanoyl]-2-cyclohexyl-azetidin-2-yl]carbonyl-amino]ethanoic acid Openeye Name: 2-[(1-amino-6-isoquinolyl)methyl-[1-[(2S)-2-aminopropanoyl]-2-cyclohexyl-azetidine-2-carbonyl]amino]acetic acid CAS Name: 2-[(1-amino-6-isoquinolinyl)methyl-[[1-[(2S)-2-amino-1-oxopropyl]-2-cyclohexyl-2-azetidinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)methyl-[1-[(2S)-2-aminopropanoyl]-2-cyclohexylazetidine-2-carbonyl]amino]acetic acid Traditional Name: 2-[(1-amino-6-isoquinolyl)methyl-[1-[(2S)-2-aminopropanoyl]-2-cyclohexyl-azetidine-2-carbonyl]amino]acetic acid Formula: C25H33N5O4 MolecularWeight: 467.56062

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC1(C2CCCCC2)C(=O)N(CC3=CC4=C(C=C3)C(=NC=C4)N)CC(=O)O)N

Isomeric SMILES

C[C@@H](C(=O)N1CCC1(C2CCCCC2)C(=O)N(CC3=CC4=C(C=C3)C(=NC=C4)N)CC(=O)O)N

InChI

InChI=1S/C25H33N5O4/c1-16(26)23(33)30-12-10-25(30,19-5-3-2-4-6-19)24(34)29(15-21(31)32)14-17-7-8-20-18(13-17)9-11-28-22(20)27/h7-9,11,13,16,19H,2-6,10,12,14-15,26H2,1H3,(H2,27,28)(H,31,32)/t16-,25?/m0/s1