4-carbamimidoyl-2-isoindol-2-yl-1-methoxycarbonyl-3-sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 4-carbamimidoyl-2-isoindol-2-yl-1-methoxycarbonyl-3-sulfonyl-piperazine-2-carboxylic acid Openeye Name: 4-carbamimidoyl-2-isoindol-2-yl-1-methoxycarbonyl-3-sulfonyl-piperazine-2-carboxylic acid CAS Name: 4-carbamimidoyl-2-(2-isoindolyl)-1-methoxycarbonyl-3-sulfonyl-2-piperazinecarboxylic acid IUPAC Name: 4-carbamimidoyl-2-isoindol-2-yl-1-methoxycarbonyl-3-sulfonylpiperazine-2-carboxylic acid Traditional Name: 4-amidino-1-carbomethoxy-2-isoindol-2-yl-3-sulfonyl-piperazine-2-carboxylic acid Formula: C16H17N5O6S MolecularWeight: 407.40108

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCN(C(=S(=O)=O)C1(C(=O)O)N2C=C3C=CC=CC3=C2)C(=N)N

Isomeric SMILES

COC(=O)N1CCN(C(=S(=O)=O)C1(C(=O)O)N2C=C3C=CC=CC3=C2)C(=N)N

InChI

InChI=1S/C16H17N5O6S/c1-27-15(24)21-7-6-20(14(17)18)12(28(25)26)16(21,13(22)23)19-8-10-4-2-3-5-11(10)9-19/h2-5,8-9H,6-7H2,1H3,(H3,17,18)(H,22,23)