2-[7-[(4-carbamimidoylphenyl)carbonylamino]-3-oxidanylidene-4-phenethyl-5H-1,4-benzothiazepin-2-yl]ethanoic acid

Systemtic Name: 2-[7-[(4-carbamimidoylphenyl)carbonylamino]-3-oxidanylidene-4-phenethyl-5H-1,4-benzothiazepin-2-yl]ethanoic acid Openeye Name: 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl]acetic acid CAS Name: 2-[7-[[(4-carbamimidoylphenyl)-oxomethyl]amino]-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl]acetic acid IUPAC Name: 2-[7-[(4-carbamimidoylbenzoyl)amino]-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl]acetic acid Traditional Name: 2-[7-[(4-amidinobenzoyl)amino]-3-keto-4-phenethyl-5H-1,4-benzothiazepin-2-yl]acetic acid Formula: C27H26N4O4S MolecularWeight: 502.58474

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=N)N)SC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

C1C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=N)N)SC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C27H26N4O4S/c28-25(29)18-6-8-19(9-7-18)26(34)30-21-10-11-22-20(14-21)16-31(13-12-17-4-2-1-3-5-17)27(35)23(36-22)15-24(32)33/h1-11,14,23H,12-13,15-16H2,(H3,28,29)(H,30,34)(H,32,33)