calcium; (2S)-2-[(2R)-2-(cyclohexylcarbonylamino)propanoyl]-1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid

Systemtic Name: calcium; (2S)-2-[(2R)-2-(cyclohexylcarbonylamino)propanoyl]-1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid Openeye Name: calcium; (2S)-2-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]-1-(2-methyl-3-sulfanyl-propanoyl)pyrrolidine-2-carboxylic acid CAS Name: calcium; (2S)-2-[(2R)-2-[[cyclohexyl(oxo)methyl]amino]-1-oxopropyl]-1-(3-mercapto-2-methyl-1-oxopropyl)-2-pyrrolidinecarboxylic acid IUPAC Name: calcium; (2S)-2-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid Traditional Name: calcium; (2S)-2-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]-1-(3-mercapto-2-methyl-propanoyl)proline Formula: C38H60CaN4O10S2 MolecularWeight: 837.1118

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Descriptors Computed from Structure

Canonical SMILES:

CC(CS)C(=O)N1CCCC1(C(=O)C(C)NC(=O)C2CCCCC2)C(=O)O.CC(CS)C(=O)N1CCCC1(C(=O)C(C)NC(=O)C2CCCCC2)C(=O)O.[Ca]

Isomeric SMILES

C[C@H](C(=O)[C@@]1(CCCN1C(=O)C(C)CS)C(=O)O)NC(=O)C2CCCCC2.C[C@H](C(=O)[C@@]1(CCCN1C(=O)C(C)CS)C(=O)O)NC(=O)C2CCCCC2.[Ca]

InChI

InChI=1S/2C19H30N2O5S.Ca/c2*1-12(11-27)17(24)21-10-6-9-19(21,18(25)26)15(22)13(2)20-16(23)14-7-4-3-5-8-14;/h2*12-14,27H,3-11H2,1-2H3,(H,20,23)(H,25,26);/t2*12?,13-,19+;/m11./s1