methyl (2S)-2-[[2-[(2-cyclohexylethanoylamino)methyl]quinazolin-4-yl]amino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[[2-[(2-cyclohexylethanoylamino)methyl]quinazolin-4-yl]amino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[[2-[[(2-cyclohexylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[2-[[(2-cyclohexyl-1-oxoethyl)amino]methyl]-4-quinazolinyl]amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[[(2-cyclohexylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[2-[[(2-cyclohexylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methyl-butyric acid methyl ester Formula: C23H32N4O3 MolecularWeight: 412.52518

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC1=NC(=NC2=CC=CC=C21)CNC(=O)CC3CCCCC3

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC1=NC(=NC2=CC=CC=C21)CNC(=O)CC3CCCCC3

InChI

InChI=1S/C23H32N4O3/c1-15(2)21(23(29)30-3)27-22-17-11-7-8-12-18(17)25-19(26-22)14-24-20(28)13-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3,(H,24,28)(H,25,26,27)/t21-/m0/s1