3-[2-azanyl-4-(4-carbamimidoylphenyl)-1,3-benzodioxol-5-yl]propanoyl 4-azanyl-4-oxidanylidene-butanoate

Systemtic Name: 3-[2-azanyl-4-(4-carbamimidoylphenyl)-1,3-benzodioxol-5-yl]propanoyl 4-azanyl-4-oxidanylidene-butanoate Openeye Name: 3-[2-amino-4-(4-carbamimidoylphenyl)-1,3-benzodioxol-5-yl]propanoyl 4-amino-4-oxo-butanoate CAS Name: 4-amino-4-oxobutanoic acid [3-[2-amino-4-(4-carbamimidoylphenyl)-1,3-benzodioxol-5-yl]-1-oxopropyl] ester IUPAC Name: 3-[2-amino-4-(4-carbamimidoylphenyl)-1,3-benzodioxol-5-yl]propanoyl 4-amino-4-oxobutanoate Traditional Name: 4-amino-4-keto-butyric acid 3-[4-(4-amidinophenyl)-2-amino-1,3-benzodioxol-5-yl]propanoyl ester Formula: C21H22N4O6 MolecularWeight: 426.42258

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C(C=CC3=C2OC(O3)N)CCC(=O)OC(=O)CCC(=O)N)C(=N)N

Isomeric SMILES

C1=CC(=CC=C1C2=C(C=CC3=C2OC(O3)N)CCC(=O)OC(=O)CCC(=O)N)C(=N)N

InChI

InChI=1S/C21H22N4O6/c22-15(26)8-10-17(28)30-16(27)9-6-12-5-7-14-19(31-21(25)29-14)18(12)11-1-3-13(4-2-11)20(23)24/h1-5,7,21H,6,8-10,25H2,(H2,22,26)(H3,23,24)