3-[7-[6-[bis(azanyl)methylideneamino]hexyl]-2,5-bis(oxidanylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-[6-[bis(azanyl)methylideneamino]hexyl]-2,5-bis(oxidanylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(6-guanidinohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(6-guanidinohexyl)-2,5-diketo-1-[4-(trifluoromethyl)benzyl]-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C29H33F6N5O6 MolecularWeight: 661.592639

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)N(C2=C(C=C(C=C2)CCCCCCN=C(N)N)C(=O)N1CCC(=O)O)CC3=CC=C(C=C3)C(F)(F)F.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1C(=O)N(C2=C(C=C(C=C2)CCCCCCN=C(N)N)C(=O)N1CCC(=O)O)CC3=CC=C(C=C3)C(F)(F)F.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C27H32F3N5O4.C2HF3O2/c28-27(29,30)20-9-6-19(7-10-20)16-35-22-11-8-18(5-3-1-2-4-13-33-26(31)32)15-21(22)25(39)34(17-23(35)36)14-12-24(37)38;3-2(4,5)1(6)7/h6-11,15H,1-5,12-14,16-17H2,(H,37,38)(H4,31,32,33);(H,6,7)