(3S,4aS,8aS)-2-[(2R)-3-[(4-aminophenyl)sulfonyl-propyl-amino]-2-oxidanyl-propyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S,4aS,8aS)-2-[(2R)-3-[(4-aminophenyl)sulfonyl-propyl-amino]-2-oxidanyl-propyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S,4aS,8aS)-2-[(2R)-3-[(4-aminophenyl)sulfonyl-propyl-amino]-2-hydroxy-propyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide CAS Name: (3S,4aS,8aS)-2-[(2R)-3-[(4-aminophenyl)sulfonyl-propylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S,4aS,8aS)-2-[(2R)-3-[(4-aminophenyl)sulfonyl-propylamino]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[propyl(sulfanilyl)amino]propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Formula: C26H44N4O4S MolecularWeight: 508.71696

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN(CC(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N

Isomeric SMILES

CCCN(C[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C26H44N4O4S/c1-5-14-30(35(33,34)23-12-10-21(27)11-13-23)18-22(31)17-29-16-20-9-7-6-8-19(20)15-24(29)25(32)28-26(2,3)4/h10-13,19-20,22,24,31H,5-9,14-18,27H2,1-4H3,(H,28,32)/t19-,20+,22+,24-/m0/s1