[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-2-nitro-4-(3-phenylmethoxypropoxy)phenyl]methanone

Systemtic Name: [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-2-nitro-4-(3-phenylmethoxypropoxy)phenyl]methanone Openeye Name: [4-(3-benzyloxypropoxy)-5-methoxy-2-nitro-phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone CAS Name: [(2S)-2-[bis(ethylthio)methyl]-1-pyrrolidinyl]-[5-methoxy-2-nitro-4-(3-phenylmethoxypropoxy)phenyl]methanone IUPAC Name: [(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-2-nitro-4-(3-phenylmethoxypropoxy)phenyl]methanone Traditional Name: [4-(3-benzoxypropoxy)-5-methoxy-2-nitro-phenyl]-[(2S)-2-[bis(ethylthio)methyl]pyrrolidino]methanone Formula: C27H36N2O6S2 MolecularWeight: 548.71454

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(C1CCCN1C(=O)C2=CC(=C(C=C2[N+](=O)[O-])OCCCOCC3=CC=CC=C3)OC)SCC

Isomeric SMILES

CCSC([C@@H]1CCCN1C(=O)C2=CC(=C(C=C2[N+](=O)[O-])OCCCOCC3=CC=CC=C3)OC)SCC

InChI

InChI=1S/C27H36N2O6S2/c1-4-36-27(37-5-2)22-13-9-14-28(22)26(30)21-17-24(33-3)25(18-23(21)29(31)32)35-16-10-15-34-19-20-11-7-6-8-12-20/h6-8,11-12,17-18,22,27H,4-5,9-10,13-16,19H2,1-3H3/t22-/m0/s1