2-[8-[(4-carbamimidoyl-3-fluoranyl-phenyl)methylcarbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid

Systemtic Name: 2-[8-[(4-carbamimidoyl-3-fluoranyl-phenyl)methylcarbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[8-[(4-carbamimidoyl-3-fluoro-phenyl)methylcarbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[8-[[(4-carbamimidoyl-3-fluorophenyl)methylamino]-oxomethyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[8-[(4-carbamimidoyl-3-fluorophenyl)methylcarbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[8-[(4-amidino-3-fluoro-benzyl)carbamoyl]-3-keto-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Formula: C28H28FN5O4 MolecularWeight: 517.551423

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=C(C=C2)C(=O)NCC3=CC(=C(C=C3)C(=N)N)F)NC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

C1C2=C(C=C(C=C2)C(=O)NCC3=CC(=C(C=C3)C(=N)N)F)NC(C(=O)N1CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C28H28FN5O4/c29-22-12-18(6-9-21(22)26(30)31)15-32-27(37)19-7-8-20-16-34(11-10-17-4-2-1-3-5-17)28(38)24(14-25(35)36)33-23(20)13-19/h1-9,12-13,24,33H,10-11,14-16H2,(H3,30,31)(H,32,37)(H,35,36)