3-[7-(6-azanylhexyl)-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-(6-azanylhexyl)-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-(6-aminohexyl)-1-(1-naphthylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(6-aminohexyl)-1-(1-naphthalenylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(6-aminohexyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(6-aminohexyl)-2,5-diketo-1-(1-naphthylmethyl)-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C31H34F3N3O6 MolecularWeight: 601.61337

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C29H33N3O4.C2HF3O2/c30-16-6-2-1-3-8-21-13-14-26-25(18-21)29(36)31(17-15-28(34)35)20-27(33)32(26)19-23-11-7-10-22-9-4-5-12-24(22)23;3-2(4,5)1(6)7/h4-5,7,9-14,18H,1-3,6,8,15-17,19-20,30H2,(H,34,35);(H,6,7)