calcium (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

Systemtic Name: calcium (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate Openeye Name: calcium (2S)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]pyrrolidine-2-carboxylate CAS Name: calcium (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylate IUPAC Name: calcium (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate Traditional Name: calcium (2S)-1-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]pyrrolidine-2-carboxylate Formula: C40H54CaN4O10 MolecularWeight: 790.95556

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)[O-].CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)[O-].[Ca+2]

Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-].CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C20H28N2O5.Ca/c2*1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;/h2*4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);/q;;+2/p-2/t2*14-,16-,17-;/m00./s1