methyl (2R)-2-[[(2R)-2-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoyl]amino]-4-methyl-pentanoate

Systemtic Name: methyl (2R)-2-[[(2R)-2-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoyl]amino]-4-methyl-pentanoate Openeye Name: methyl (2R)-2-[[(2R)-2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoyl]amino]-4-methyl-pentanoate CAS Name: (2R)-2-[[(2R)-2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-1-oxobutyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(2R)-2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanoyl]amino]-4-methylpentanoate Traditional Name: (2R)-2-[[(2R)-2-[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio]butanoyl]amino]-4-methyl-valeric acid methyl ester Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CC(C)C)C(=O)OC)SC1=NC(=O)C(=C(N1)C2=CC=CC=C2)C#N

Isomeric SMILES

CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)OC)SC1=NC(=O)C(=C(N1)C2=CC=CC=C2)C#N

InChI

InChI=1S/C22H26N4O4S/c1-5-17(20(28)24-16(11-13(2)3)21(29)30-4)31-22-25-18(14-9-7-6-8-10-14)15(12-23)19(27)26-22/h6-10,13,16-17H,5,11H2,1-4H3,(H,24,28)(H,25,26,27)/t16-,17-/m1/s1