N-[(3S,6S,10aS)-5-oxidanylidene-3-(phenethylsulfanylmethyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide

Systemtic Name: N-[(3S,6S,10aS)-5-oxidanylidene-3-(phenethylsulfanylmethyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide Openeye Name: N-[(3S,6S,10aS)-5-oxo-3-(phenethylsulfanylmethyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide CAS Name: N-[(3S,6S,10aS)-5-oxo-3-[(phenethylthio)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide IUPAC Name: N-[(3S,6S,10aS)-5-oxo-3-(phenethylsulfanylmethyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide Traditional Name: N-[(3S,6S,10aS)-5-keto-3-[(phenethylthio)methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrol[1,2-a]azocin-6-yl]-2-(methylamino)propionamide Formula: C23H35N3O2S MolecularWeight: 417.6079

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CCCCC2CCC(N2C1=O)CSCCC3=CC=CC=C3)NC

Isomeric SMILES

CC(C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)CSCCC3=CC=CC=C3)NC

InChI

InChI=1S/C23H35N3O2S/c1-17(24-2)22(27)25-21-11-7-6-10-19-12-13-20(26(19)23(21)28)16-29-15-14-18-8-4-3-5-9-18/h3-5,8-9,17,19-21,24H,6-7,10-16H2,1-2H3,(H,25,27)/t17?,19-,20-,21-/m0/s1