3-phenylpropyl 5-oxidanylidene-5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate

Systemtic Name: 3-phenylpropyl 5-oxidanylidene-5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate Openeye Name: 3-phenylpropyl 5-oxo-5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate CAS Name: 5-oxo-5-[[[4-(1-pyrrolidinylsulfonyl)anilino]-sulfanylidenemethyl]amino]pentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-oxo-5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]pentanoate Traditional Name: 5-keto-5-[(4-pyrrolidinosulfonylphenyl)thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C25H31N3O5S2 MolecularWeight: 517.66074

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C25H31N3O5S2/c29-23(11-6-12-24(30)33-19-7-10-20-8-2-1-3-9-20)27-25(34)26-21-13-15-22(16-14-21)35(31,32)28-17-4-5-18-28/h1-3,8-9,13-16H,4-7,10-12,17-19H2,(H2,26,27,29,34)