4-[2,6-bis(azanyl)hexanoyl]-3-phenylmethoxycarbonyl-3-azabicyclo[2.2.2]octane-2-carboxylate

Systemtic Name: 4-[2,6-bis(azanyl)hexanoyl]-3-phenylmethoxycarbonyl-3-azabicyclo[2.2.2]octane-2-carboxylate Openeye Name: 3-benzyloxycarbonyl-4-(2,6-diaminohexanoyl)-3-azabicyclo[2.2.2]octane-2-carboxylate CAS Name: 4-(2,6-diamino-1-oxohexyl)-3-phenylmethoxycarbonyl-3-azabicyclo[2.2.2]octane-2-carboxylate IUPAC Name: 4-(2,6-diaminohexanoyl)-3-phenylmethoxycarbonyl-3-azabicyclo[2.2.2]octane-2-carboxylate Traditional Name: 3-carbobenzoxy-4-(2,6-diaminohexanoyl)-3-azabicyclo[2.2.2]octane-2-carboxylate Formula: C22H30N3O5- MolecularWeight: 416.4907

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2(CCC1C(N2C(=O)OCC3=CC=CC=C3)C(=O)[O-])C(=O)C(CCCCN)N

Isomeric SMILES

C1CC2(CCC1C(N2C(=O)OCC3=CC=CC=C3)C(=O)[O-])C(=O)C(CCCCN)N

InChI

InChI=1S/C22H31N3O5/c23-13-5-4-8-17(24)19(26)22-11-9-16(10-12-22)18(20(27)28)25(22)21(29)30-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,23-24H2,(H,27,28)/p-1