iron(2+); methyl (2S)-2-[2-(3-cyclopentyl-3-oxidanylidene-propyl)sulfanylethanoylamino]-3-phenyl-propanoate

Systemtic Name: iron(2+); methyl (2S)-2-[2-(3-cyclopentyl-3-oxidanylidene-propyl)sulfanylethanoylamino]-3-phenyl-propanoate Openeye Name: ferrous methyl (2S)-2-[[2-(3-cyclopentyl-3-oxo-propyl)sulfanylacetyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[2-[(3-cyclopentyl-3-oxopropyl)thio]-1-oxoethyl]amino]-3-phenylpropanoic acid methyl ester; iron(2+) IUPAC Name: iron(2+); methyl (2S)-2-[[2-(3-cyclopentyl-3-oxopropyl)sulfanylacetyl]amino]-3-phenylpropanoate Traditional Name: ferrous (2S)-2-[[2-[(3-cyclopentyl-3-keto-propyl)thio]acetyl]amino]-3-phenyl-propionic acid methyl ester Formula: C40H44FeN2O8S2+2 MolecularWeight: 800.76096

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)CSCCC(=O)[C]2[CH][CH][CH][CH]2.COC(=O)C(CC1=CC=CC=C1)NC(=O)CSCCC(=O)[C]2[CH][CH][CH][CH]2.[Fe+2]

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CSCCC(=O)[C]2[CH][CH][CH][CH]2.COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CSCCC(=O)[C]2[CH][CH][CH][CH]2.[Fe+2]

InChI

InChI=1S/2C20H22NO4S.Fe/c2*1-25-20(24)17(13-15-7-3-2-4-8-15)21-19(23)14-26-12-11-18(22)16-9-5-6-10-16;/h2*2-10,17H,11-14H2,1H3,(H,21,23);/q;;+2/t2*17-;/m00./s1