methyl 3-[4-[(2-azanyl-3-pyridin-3-yl-propanoyl)amino]phenyl]-2-[(2-ethyl-6-methyl-phenyl)carbothioylamino]propanoate

Systemtic Name: methyl 3-[4-[(2-azanyl-3-pyridin-3-yl-propanoyl)amino]phenyl]-2-[(2-ethyl-6-methyl-phenyl)carbothioylamino]propanoate Openeye Name: methyl 3-[4-[[2-amino-3-(3-pyridyl)propanoyl]amino]phenyl]-2-[(2-ethyl-6-methyl-benzenecarbothioyl)amino]propanoate CAS Name: 3-[4-[[2-amino-1-oxo-3-(3-pyridinyl)propyl]amino]phenyl]-2-[[(2-ethyl-6-methylphenyl)-sulfanylidenemethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[4-[(2-amino-3-pyridin-3-ylpropanoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoate Traditional Name: 3-[4-[[2-amino-3-(3-pyridyl)propanoyl]amino]phenyl]-2-[(2-ethyl-6-methyl-thiobenzoyl)amino]propionic acid methyl ester Formula: C28H32N4O3S MolecularWeight: 504.64368

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1C(=S)NC(CC2=CC=C(C=C2)NC(=O)C(CC3=CN=CC=C3)N)C(=O)OC)C

Isomeric SMILES

CCC1=CC=CC(=C1C(=S)NC(CC2=CC=C(C=C2)NC(=O)C(CC3=CN=CC=C3)N)C(=O)OC)C

InChI

InChI=1S/C28H32N4O3S/c1-4-21-9-5-7-18(2)25(21)27(36)32-24(28(34)35-3)16-19-10-12-22(13-11-19)31-26(33)23(29)15-20-8-6-14-30-17-20/h5-14,17,23-24H,4,15-16,29H2,1-3H3,(H,31,33)(H,32,36)