[(1R,2S,3S)-3-ethynyl-1-phenyl-2-[(phenylmethyl)amino]hexyl] 4-nitrobenzoate

Systemtic Name: [(1R,2S,3S)-3-ethynyl-1-phenyl-2-[(phenylmethyl)amino]hexyl] 4-nitrobenzoate Openeye Name: [(1R,2S,3S)-2-(benzylamino)-3-ethynyl-1-phenyl-hexyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(1R,2S,3S)-3-ethynyl-1-phenyl-2-[(phenylmethyl)amino]hexyl] ester IUPAC Name: [(1R,2S,3S)-2-(benzylamino)-3-ethynyl-1-phenylhexyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1R,2S,3S)-2-(benzylamino)-1-phenyl-3-propyl-pent-4-ynyl] ester Formula: C28H28N2O4 MolecularWeight: 456.53292

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C#C)C(C(C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])NCC3=CC=CC=C3

Isomeric SMILES

CCC[C@@H](C#C)[C@@H]([C@@H](C1=CC=CC=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C28H28N2O4/c1-3-11-22(4-2)26(29-20-21-12-7-5-8-13-21)27(23-14-9-6-10-15-23)34-28(31)24-16-18-25(19-17-24)30(32)33/h2,5-10,12-19,22,26-27,29H,3,11,20H2,1H3/t22-,26+,27-/m1/s1