[2-[(3-cyanothiophen-2-yl)amino]-2-oxidanylidene-ethyl] (2S)-2-(1-adamantylcarbonylamino)propanoate

Systemtic Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxidanylidene-ethyl] (2S)-2-(1-adamantylcarbonylamino)propanoate Openeye Name: [2-[(3-cyano-2-thienyl)amino]-2-oxo-ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate CAS Name: (2S)-2-[[1-adamantyl(oxo)methyl]amino]propanoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate Traditional Name: (2S)-2-(adamantane-1-carbonylamino)propionic acid [2-[(3-cyano-2-thienyl)amino]-2-keto-ethyl] ester Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCC(=O)NC1=C(C=CS1)C#N)NC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

C[C@@H](C(=O)OCC(=O)NC1=C(C=CS1)C#N)NC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C21H25N3O4S/c1-12(19(26)28-11-17(25)24-18-16(10-22)2-3-29-18)23-20(27)21-7-13-4-14(8-21)6-15(5-13)9-21/h2-3,12-15H,4-9,11H2,1H3,(H,23,27)(H,24,25)/t12-,13?,14?,15?,21?/m0/s1