3-[(3S)-3-acetamido-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]propanamide

Systemtic Name: 3-[(3S)-3-acetamido-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]propanamide Openeye Name: 3-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]propanamide CAS Name: 3-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]propanamide IUPAC Name: 3-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]propanamide Traditional Name: 3-[(3S)-3-acetamido-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(4-amidinobenzyl)propionamide Formula: C22H25N5O3S MolecularWeight: 439.5306

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1CSC2=CC=CC=C2N(C1=O)CCC(=O)NCC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC(=O)N[C@@H]1CSC2=CC=CC=C2N(C1=O)CCC(=O)NCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H25N5O3S/c1-14(28)26-17-13-31-19-5-3-2-4-18(19)27(22(17)30)11-10-20(29)25-12-15-6-8-16(9-7-15)21(23)24/h2-9,17H,10-13H2,1H3,(H3,23,24)(H,25,29)(H,26,28)/t17-/m1/s1