2-[7-[(3-carbamimidoylphenyl)carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid

Systemtic Name: 2-[7-[(3-carbamimidoylphenyl)carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[7-[(3-carbamimidoylphenyl)carbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[7-[(3-carbamimidoylanilino)-oxomethyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[7-[(3-carbamimidoylphenyl)carbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[7-[(3-amidinophenyl)carbamoyl]-3-keto-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Formula: C27H27N5O4 MolecularWeight: 485.53438

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=CC(=C2)C(=O)NC3=CC=CC(=C3)C(=N)N)NC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

C1C2=C(C=CC(=C2)C(=O)NC3=CC=CC(=C3)C(=N)N)NC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

InChI

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