phenethyl 4-oxidanylidene-4-[[[4-(pentanoylamino)phenyl]carbonylamino]carbamothioylamino]butanoate

Systemtic Name: phenethyl 4-oxidanylidene-4-[[[4-(pentanoylamino)phenyl]carbonylamino]carbamothioylamino]butanoate Openeye Name: phenethyl 4-oxo-4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylamino]butanoate CAS Name: 4-oxo-4-[[[[oxo-[4-(1-oxopentylamino)phenyl]methyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid phenethyl ester IUPAC Name: phenethyl 4-oxo-4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylamino]butanoate Traditional Name: 4-keto-4-[[[4-(valerylamino)benzoyl]amino]thiocarbamoylamino]butyric acid phenethyl ester Formula: C25H30N4O5S MolecularWeight: 498.5945

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CCCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C25H30N4O5S/c1-2-3-9-21(30)26-20-12-10-19(11-13-20)24(33)28-29-25(35)27-22(31)14-15-23(32)34-17-16-18-7-5-4-6-8-18/h4-8,10-13H,2-3,9,14-17H2,1H3,(H,26,30)(H,28,33)(H2,27,29,31,35)