3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-propyl-amino]propanoic acid

Systemtic Name: 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-propyl-amino]propanoic acid Openeye Name: 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propyl-amino]propanoic acid CAS Name: 3-[[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-oxomethyl]-propylamino]propanoic acid IUPAC Name: 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoic acid Traditional Name: 3-[[2-[(4-amidinoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propyl-amino]propionic acid Formula: C22H25N5O3S MolecularWeight: 439.5306

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCC(=O)O)C(=O)C1=CC2=C(C=C1)SC(=N2)CNC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CCCN(CCC(=O)O)C(=O)C1=CC2=C(C=C1)SC(=N2)CNC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H25N5O3S/c1-2-10-27(11-9-20(28)29)22(30)15-5-8-18-17(12-15)26-19(31-18)13-25-16-6-3-14(4-7-16)21(23)24/h3-8,12,25H,2,9-11,13H2,1H3,(H3,23,24)(H,28,29)