ethyl 3-(4-carbamimidoylphenyl)-2-[2-[(4-carbamothioylphenyl)sulfonylamino]ethanoylamino]propanoate

Systemtic Name: ethyl 3-(4-carbamimidoylphenyl)-2-[2-[(4-carbamothioylphenyl)sulfonylamino]ethanoylamino]propanoate Openeye Name: ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate CAS Name: 3-(4-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]-1-oxoethyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate Traditional Name: 3-(4-amidinophenyl)-2-[[2-[(4-thiocarbamoylphenyl)sulfonylamino]acetyl]amino]propionic acid ethyl ester Formula: C21H25N5O5S2 MolecularWeight: 491.5837

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=C(C=C1)C(=N)N)NC(=O)CNS(=O)(=O)C2=CC=C(C=C2)C(=S)N

Isomeric SMILES

CCOC(=O)C(CC1=CC=C(C=C1)C(=N)N)NC(=O)CNS(=O)(=O)C2=CC=C(C=C2)C(=S)N

InChI

InChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-3-5-14(6-4-13)19(22)23)26-18(27)12-25-33(29,30)16-9-7-15(8-10-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(H,26,27)