(3R)-3-[[(2S)-2-(isoquinolin-3-ylcarbonylamino)-4-methyl-pentanoyl]amino]-4-[(4-methylphenyl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3R)-3-[[(2S)-2-(isoquinolin-3-ylcarbonylamino)-4-methyl-pentanoyl]amino]-4-[(4-methylphenyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: (3R)-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methyl-pentanoyl]amino]-4-(4-methylanilino)-4-oxo-butanoic acid CAS Name: (3R)-3-[[(2S)-2-[[3-isoquinolinyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-4-(4-methylanilino)-4-oxobutanoic acid IUPAC Name: (3R)-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-(4-methylanilino)-4-oxobutanoic acid Traditional Name: (3R)-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methyl-pentanoyl]amino]-4-keto-4-(p-toluidino)butyric acid Formula: C27H30N4O5 MolecularWeight: 490.5509

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2=CC3=CC=CC=C3C=N2

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=CC=CC=C3C=N2

InChI

InChI=1S/C27H30N4O5/c1-16(2)12-22(30-25(34)21-13-18-6-4-5-7-19(18)15-28-21)27(36)31-23(14-24(32)33)26(35)29-20-10-8-17(3)9-11-20/h4-11,13,15-16,22-23H,12,14H2,1-3H3,(H,29,35)(H,30,34)(H,31,36)(H,32,33)/t22-,23+/m0/s1