calcium 2-[2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: calcium 2-[2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoylamino]-4-methylsulfanyl-butanoate Openeye Name: calcium 2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetyl]amino]-4-methylsulfanyl-butanoate CAS Name: calcium 2-[[2-[5-[(4-chlorophenyl)-oxomethyl]-1,4-dimethyl-2-pyrrolyl]-1-oxoethyl]amino]-4-(methylthio)butanoate IUPAC Name: calcium 2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoate Traditional Name: calcium 2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetyl]amino]-4-(methylthio)butyrate Formula: C40H44CaCl2N4O8S2 MolecularWeight: 883.91336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=C1)CC(=O)NC(CCSC)C(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.CC1=C(N(C(=C1)CC(=O)NC(CCSC)C(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.[Ca+2]

Isomeric SMILES

CC1=C(N(C(=C1)CC(=O)NC(CCSC)C(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.CC1=C(N(C(=C1)CC(=O)NC(CCSC)C(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.[Ca+2]

InChI

InChI=1S/2C20H23ClN2O4S.Ca/c2*1-12-10-15(11-17(24)22-16(20(26)27)8-9-28-3)23(2)18(12)19(25)13-4-6-14(21)7-5-13;/h2*4-7,10,16H,8-9,11H2,1-3H3,(H,22,24)(H,26,27);/q;;+2/p-2