(4-nitrophenyl)methyl 1-[(1-carbamimidoylpyrrolidin-3-yl)carbamoyl]-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 1-[(1-carbamimidoylpyrrolidin-3-yl)carbamoyl]-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 1-[(1-carbamimidoylpyrrolidin-3-yl)carbamoyl]-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: 1-[[(1-carbamimidoyl-3-pyrrolidinyl)amino]-oxomethyl]-3-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 1-[(1-carbamimidoylpyrrolidin-3-yl)carbamoyl]-3-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: 1-[(1-amidinopyrrolidin-3-yl)carbamoyl]-3-mercapto-pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C18H25N6O5S+ MolecularWeight: 437.4933

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC1NC(=O)[N+]2(CCC(C2)S)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=N)N

Isomeric SMILES

C1CN(CC1NC(=O)[N+]2(CCC(C2)S)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=N)N

InChI

InChI=1S/C18H24N6O5S/c19-16(20)22-7-5-13(9-22)21-17(25)24(8-6-15(30)10-24)18(26)29-11-12-1-3-14(4-2-12)23(27)28/h1-4,13,15H,5-11H2,(H4-,19,20,21,25,30)/p+1