calcium (2S,4S)-1-[(2S)-2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate

Systemtic Name: calcium (2S,4S)-1-[(2S)-2-methyl-3-(phenylcarbonylsulfanyl)propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate Openeye Name: calcium (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylate CAS Name: calcium (2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-2-pyrrolidinecarboxylate IUPAC Name: calcium (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate Traditional Name: calcium (2S,4S)-1-[(2S)-3-(benzoylthio)-2-methyl-propanoyl]-4-(phenylthio)pyrrolidine-2-carboxylate Formula: C44H44CaN2O8S4 MolecularWeight: 897.16676

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]

Isomeric SMILES

C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]

InChI

InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1