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

Systemtic Name: 2-[7-[(3-carbamimidoylphenyl)-methyl-carbamoyl]-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid Openeye Name: 2-[7-[(3-carbamimidoylphenyl)-methyl-carbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid CAS Name: 2-[7-[(3-carbamimidoyl-N-methylanilino)-oxomethyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid IUPAC Name: 2-[7-[(3-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Traditional Name: 2-[7-[(3-amidinophenyl)-methyl-carbamoyl]-3-keto-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid Formula: C28H29N5O4 MolecularWeight: 499.56096

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC(=C1)C(=N)N)C(=O)C2=CC3=C(C=C2)NC(C(=O)N(C3)CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

CN(C1=CC=CC(=C1)C(=N)N)C(=O)C2=CC3=C(C=C2)NC(C(=O)N(C3)CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C28H29N5O4/c1-32(22-9-5-8-19(15-22)26(29)30)27(36)20-10-11-23-21(14-20)17-33(13-12-18-6-3-2-4-7-18)28(37)24(31-23)16-25(34)35/h2-11,14-15,24,31H,12-13,16-17H2,1H3,(H3,29,30)(H,34,35)