3-[[(1S,6S)-6-carboxylatocyclohex-3-en-1-yl]carbonylamino]-4-[(phenylmethyl)amino]benzoate

Systemtic Name: 3-[[(1S,6S)-6-carboxylatocyclohex-3-en-1-yl]carbonylamino]-4-[(phenylmethyl)amino]benzoate Openeye Name: 4-(benzylamino)-3-[[(1S,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate CAS Name: 3-[[[(1S,6S)-6-carboxylato-1-cyclohex-3-enyl]-oxomethyl]amino]-4-[(phenylmethyl)amino]benzoate IUPAC Name: 4-(benzylamino)-3-[[(1S,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate Traditional Name: 4-(benzylamino)-3-[[(1S,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate Formula: C22H20N2O5-2 MolecularWeight: 392.4046

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CCC(C1C(=O)NC2=C(C=CC(=C2)C(=O)[O-])NCC3=CC=CC=C3)C(=O)[O-]

Isomeric SMILES

C1C=CC[C@@H]([C@H]1C(=O)NC2=C(C=CC(=C2)C(=O)[O-])NCC3=CC=CC=C3)C(=O)[O-]

InChI

InChI=1S/C22H22N2O5/c25-20(16-8-4-5-9-17(16)22(28)29)24-19-12-15(21(26)27)10-11-18(19)23-13-14-6-2-1-3-7-14/h1-7,10-12,16-17,23H,8-9,13H2,(H,24,25)(H,26,27)(H,28,29)/p-2/t16-,17-/m0/s1