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

Systemtic Name: 2-[8-[(4-carbamimidoylphenyl)-methyl-carbamoyl]-1-methyl-3-oxidanylidene-4-phenethyl-2,5-dihydro-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[8-[(4-carbamimidoylphenyl)-methyl-carbamoyl]-1-methyl-3-oxo-4-phenethyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[8-[(4-carbamimidoyl-N-methylanilino)-oxomethyl]-1-methyl-3-oxo-4-phenethyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-phenethyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[8-[(4-amidinophenyl)-methyl-carbamoyl]-3-keto-1-methyl-4-phenethyl-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid Formula: C29H31N5O4 MolecularWeight: 513.58754

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(C(=O)N(CC2=C1C=C(C=C2)C(=O)N(C)C3=CC=C(C=C3)C(=N)N)CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

CN1C(C(=O)N(CC2=C1C=C(C=C2)C(=O)N(C)C3=CC=C(C=C3)C(=N)N)CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C29H31N5O4/c1-32(23-12-10-20(11-13-23)27(30)31)28(37)21-8-9-22-18-34(15-14-19-6-4-3-5-7-19)29(38)25(17-26(35)36)33(2)24(22)16-21/h3-13,16,25H,14-15,17-18H2,1-2H3,(H3,30,31)(H,35,36)