2-[8-[(4-carbamimidoylphenyl)carbamoyl]-5-oxidanylidene-4-phenethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid

Systemtic Name: 2-[8-[(4-carbamimidoylphenyl)carbamoyl]-5-oxidanylidene-4-phenethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[8-[(4-carbamimidoylphenyl)carbamoyl]-5-oxo-4-phenethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[8-[(4-carbamimidoylanilino)-oxomethyl]-5-oxo-4-phenethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[8-[(4-carbamimidoylphenyl)carbamoyl]-5-oxo-4-phenethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[8-[(4-amidinophenyl)carbamoyl]-5-keto-4-phenethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Formula: C27H27N5O4 MolecularWeight: 485.53438

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=N)N)C(=O)N1CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

C1C(NC2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=N)N)C(=O)N1CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C27H27N5O4/c28-25(29)18-6-9-20(10-7-18)31-26(35)19-8-11-22-23(14-19)30-21(15-24(33)34)16-32(27(22)36)13-12-17-4-2-1-3-5-17/h1-11,14,21,30H,12-13,15-16H2,(H3,28,29)(H,31,35)(H,33,34)