3-[7-(5-azanylpentyl)-2,5-bis(oxidanylidene)-1-(phenylmethyl)-3H-1,4-benzodiazepin-4-yl]-3-phenyl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-(5-azanylpentyl)-2,5-bis(oxidanylidene)-1-(phenylmethyl)-3H-1,4-benzodiazepin-4-yl]-3-phenyl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(5-aminopentyl)-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenyl-propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(5-aminopentyl)-2,5-dioxo-1-(phenylmethyl)-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(5-aminopentyl)-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(5-aminopentyl)-1-benzyl-2,5-diketo-3H-1,4-benzodiazepin-4-yl]-3-phenyl-propionic acid; 2,2,2-trifluoroacetic acid Formula: C32H34F3N3O6 MolecularWeight: 613.62407

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)N(C2=C(C=C(C=C2)CCCCCN)C(=O)N1C(CC(=O)O)C3=CC=CC=C3)CC4=CC=CC=C4.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1C(=O)N(C2=C(C=C(C=C2)CCCCCN)C(=O)N1C(CC(=O)O)C3=CC=CC=C3)CC4=CC=CC=C4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C30H33N3O4.C2HF3O2/c31-17-9-3-6-10-22-15-16-26-25(18-22)30(37)33(27(19-29(35)36)24-13-7-2-8-14-24)21-28(34)32(26)20-23-11-4-1-5-12-23;3-2(4,5)1(6)7/h1-2,4-5,7-8,11-16,18,27H,3,6,9-10,17,19-21,31H2,(H,35,36);(H,6,7)