4-[[[(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate

Systemtic Name: 4-[[[(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylate Openeye Name: 4-[[[(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]propanoyl]amino]methyl]cyclohexanecarboxylate CAS Name: 4-[[[(2S)-1-oxo-2-[[oxo-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methyl]amino]propyl]amino]methyl]-1-cyclohexanecarboxylate IUPAC Name: 4-[[[(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]propanoyl]amino]methyl]cyclohexane-1-carboxylate Traditional Name: 4-[[[(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]propanoyl]amino]methyl]cyclohexanecarboxylate Formula: C21H29N3O4 MolecularWeight: 387.47266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1CCC(CC1)C(=O)[O-])NC(=O)C2CC3=CC=CC=C3C[NH2+]2

Isomeric SMILES

C[C@@H](C(=O)NCC1CCC(CC1)C(=O)[O-])NC(=O)[C@@H]2CC3=CC=CC=C3C[NH2+]2

InChI

InChI=1S/C21H29N3O4/c1-13(19(25)23-11-14-6-8-15(9-7-14)21(27)28)24-20(26)18-10-16-4-2-3-5-17(16)12-22-18/h2-5,13-15,18,22H,6-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t13-,14?,15?,18-/m0/s1