[(3S)-2-hexanoyl-3-[(phenylmethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

Systemtic Name: [(3S)-2-hexanoyl-3-[(phenylmethyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid Openeye Name: [(3S)-3-(benzylcarbamoyl)-2-hexanoyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid CAS Name: [(3S)-2-(1-oxohexyl)-3-[oxo-[(phenylmethyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid IUPAC Name: [(3S)-3-(benzylcarbamoyl)-2-hexanoyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid Traditional Name: [(3S)-3-(benzylcarbamoyl)-2-caproyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid Formula: C23H29N3O5S MolecularWeight: 459.55846

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)N1CC2=C(CC1C(=O)NCC3=CC=CC=C3)C=CC(=C2)NS(=O)(=O)O

Isomeric SMILES

CCCCCC(=O)N1CC2=C(C[C@H]1C(=O)NCC3=CC=CC=C3)C=CC(=C2)NS(=O)(=O)O

InChI

InChI=1S/C23H29N3O5S/c1-2-3-5-10-22(27)26-16-19-13-20(25-32(29,30)31)12-11-18(19)14-21(26)23(28)24-15-17-8-6-4-7-9-17/h4,6-9,11-13,21,25H,2-3,5,10,14-16H2,1H3,(H,24,28)(H,29,30,31)/t21-/m0/s1