3-[1,3-benzothiazol-5-yloxycarbonyl(phenyl)amino]-4-[(4-carbamimidoylphenyl)-methyl-amino]butanoic acid

Systemtic Name: 3-[1,3-benzothiazol-5-yloxycarbonyl(phenyl)amino]-4-[(4-carbamimidoylphenyl)-methyl-amino]butanoic acid Openeye Name: 3-[N-(1,3-benzothiazol-5-yloxycarbonyl)anilino]-4-(4-carbamimidoyl-N-methyl-anilino)butanoic acid CAS Name: 3-(N-[1,3-benzothiazol-5-yloxy(oxo)methyl]anilino)-4-(4-carbamimidoyl-N-methylanilino)butanoic acid IUPAC Name: 3-[N-(1,3-benzothiazol-5-yloxycarbonyl)anilino]-4-(4-carbamimidoyl-N-methylanilino)butanoic acid Traditional Name: 4-(4-amidino-N-methyl-anilino)-3-[N-(1,3-benzothiazol-5-yloxycarbonyl)anilino]butyric acid Formula: C26H25N5O4S MolecularWeight: 503.5728

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(CC(=O)O)N(C1=CC=CC=C1)C(=O)OC2=CC3=C(C=C2)SC=N3)C4=CC=C(C=C4)C(=N)N

Isomeric SMILES

CN(CC(CC(=O)O)N(C1=CC=CC=C1)C(=O)OC2=CC3=C(C=C2)SC=N3)C4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C26H25N5O4S/c1-30(18-9-7-17(8-10-18)25(27)28)15-20(13-24(32)33)31(19-5-3-2-4-6-19)26(34)35-21-11-12-23-22(14-21)29-16-36-23/h2-12,14,16,20H,13,15H2,1H3,(H3,27,28)(H,32,33)