4-carbamimidoylbenzamide; 2-[2-carboxy-1-[2-(pyridin-2-ylamino)-3-(3-sulfinatophenyl)propanoyl]pyrrolidin-2-yl]ethanoate

Systemtic Name: 4-carbamimidoylbenzamide; 2-[2-carboxy-1-[2-(pyridin-2-ylamino)-3-(3-sulfinatophenyl)propanoyl]pyrrolidin-2-yl]ethanoate Openeye Name: 4-carbamimidoylbenzamide; 2-[2-carboxy-1-[2-(2-pyridylamino)-3-(3-sulfinatophenyl)propanoyl]pyrrolidin-2-yl]acetate CAS Name: 4-carbamimidoylbenzamide; 2-[2-carboxy-1-[1-oxo-2-(2-pyridinylamino)-3-(3-sulfinatophenyl)propyl]-2-pyrrolidinyl]acetate IUPAC Name: 4-carbamimidoylbenzamide; 2-[2-carboxy-1-[2-(pyridin-2-ylamino)-3-(3-sulfinatophenyl)propanoyl]pyrrolidin-2-yl]acetate Traditional Name: 4-amidinobenzamide; 2-[2-carboxy-1-[2-(2-pyridylamino)-3-(3-sulfinatophenyl)propanoyl]pyrrolidin-2-yl]acetate Formula: C29H30N6O8S-2 MolecularWeight: 622.6489

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CC2=CC(=CC=C2)S(=O)[O-])NC3=CC=CC=N3)(CC(=O)[O-])C(=O)O.C1=CC(=CC=C1C(=N)N)C(=O)N

Isomeric SMILES

C1CC(N(C1)C(=O)C(CC2=CC(=CC=C2)S(=O)[O-])NC3=CC=CC=N3)(CC(=O)[O-])C(=O)O.C1=CC(=CC=C1C(=N)N)C(=O)N

InChI

InChI=1S/C21H23N3O7S.C8H9N3O/c25-18(26)13-21(20(28)29)8-4-10-24(21)19(27)16(23-17-7-1-2-9-22-17)12-14-5-3-6-15(11-14)32(30)31;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,22,23)(H,25,26)(H,28,29)(H,30,31);1-4H,(H3,9,10)(H2,11,12)/p-2