3-[7-(6-azanylhexyl)-1-(4-ethylphenyl)carbonyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-(6-azanylhexyl)-1-(4-ethylphenyl)carbonyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(6-aminohexyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(6-aminohexyl)-1-[(4-ethylphenyl)-oxomethyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(6-aminohexyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(6-aminohexyl)-1-(4-ethylbenzoyl)-2,5-diketo-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C29H34F3N3O7 MolecularWeight: 593.59137

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)N2C(=O)CN(C(=O)C3=C2C=CC(=C3)CCCCCCN)CCC(=O)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)N2C(=O)CN(C(=O)C3=C2C=CC(=C3)CCCCCCN)CCC(=O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C27H33N3O5.C2HF3O2/c1-2-19-8-11-21(12-9-19)26(34)30-23-13-10-20(7-5-3-4-6-15-28)17-22(23)27(35)29(18-24(30)31)16-14-25(32)33;3-2(4,5)1(6)7/h8-13,17H,2-7,14-16,18,28H2,1H3,(H,32,33);(H,6,7)