calcium 1-[3-[2-(cyclohexylcarbonylamino)propanoylsulfanyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylate

Systemtic Name: calcium 1-[3-[2-(cyclohexylcarbonylamino)propanoylsulfanyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylate Openeye Name: calcium 1-[3-[2-(cyclohexanecarbonylamino)propanoylsulfanyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylate CAS Name: calcium 1-[3-[[2-[[cyclohexyl(oxo)methyl]amino]-1-oxopropyl]thio]-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylate IUPAC Name: calcium 1-[3-[2-(cyclohexanecarbonylamino)propanoylsulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate Traditional Name: calcium 1-[3-[2-(cyclohexanecarbonylamino)propanoylthio]-2-methyl-propanoyl]pyrrolidine-2-carboxylate Formula: C38H58CaN4O10S2 MolecularWeight: 835.09592

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].[Ca+2]

Isomeric SMILES

CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C19H30N2O5S.Ca/c2*1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14;/h2*12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25);/q;;+2/p-2