ethyl (2R)-2-[[3-(1-adamantyl)-1-phenyl-pyrazol-4-yl]carbonylamino]-3-sulfanyl-propanoate

Systemtic Name: ethyl (2R)-2-[[3-(1-adamantyl)-1-phenyl-pyrazol-4-yl]carbonylamino]-3-sulfanyl-propanoate Openeye Name: ethyl (2R)-2-[[3-(1-adamantyl)-1-phenyl-pyrazole-4-carbonyl]amino]-3-sulfanyl-propanoate CAS Name: (2R)-2-[[[3-(1-adamantyl)-1-phenyl-4-pyrazolyl]-oxomethyl]amino]-3-mercaptopropanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate Traditional Name: (2R)-2-[[3-(1-adamantyl)-1-phenyl-pyrazole-4-carbonyl]amino]-3-mercapto-propionic acid ethyl ester Formula: C25H31N3O3S MolecularWeight: 453.59694

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CS)NC(=O)C1=CN(N=C1C23CC4CC(C2)CC(C4)C3)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)[C@H](CS)NC(=O)C1=CN(N=C1C23CC4CC(C2)CC(C4)C3)C5=CC=CC=C5

InChI

InChI=1S/C25H31N3O3S/c1-2-31-24(30)21(15-32)26-23(29)20-14-28(19-6-4-3-5-7-19)27-22(20)25-11-16-8-17(12-25)10-18(9-16)13-25/h3-7,14,16-18,21,32H,2,8-13,15H2,1H3,(H,26,29)/t16?,17?,18?,21-,25?/m0/s1