3-[7-(5-azanylpentyl)-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-(5-azanylpentyl)-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-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(5-aminopentyl)-1-[(4-ethylphenyl)-oxomethyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(5-aminopentyl)-1-(4-ethylbenzoyl)-2,5-diketo-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C28H32F3N3O7 MolecularWeight: 579.56479

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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)CCCCCN)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)CCCCCN)CCC(=O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C26H31N3O5.C2HF3O2/c1-2-18-7-10-20(11-8-18)25(33)29-22-12-9-19(6-4-3-5-14-27)16-21(22)26(34)28(17-23(29)30)15-13-24(31)32;3-2(4,5)1(6)7/h7-12,16H,2-6,13-15,17,27H2,1H3,(H,31,32);(H,6,7)