3-[7-(5-azanylpentyl)-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(1-naphthylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(5-aminopentyl)-1-(1-naphthalenylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(5-aminopentyl)-2,5-diketo-1-(1-naphthylmethyl)-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C30H32F3N3O6 MolecularWeight: 587.58679

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)N(C2=C(C=C(C=C2)CCCCCN)C(=O)N1CCC(=O)O)CC3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1C(=O)N(C2=C(C=C(C=C2)CCCCCN)C(=O)N1CCC(=O)O)CC3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C28H31N3O4.C2HF3O2/c29-15-5-1-2-7-20-12-13-25-24(17-20)28(35)30(16-14-27(33)34)19-26(32)31(25)18-22-10-6-9-21-8-3-4-11-23(21)22;3-2(4,5)1(6)7/h3-4,6,8-13,17H,1-2,5,7,14-16,18-19,29H2,(H,33,34);(H,6,7)