3-[7-[5-[bis(azanyl)methylideneamino]pentyl]-2,5-bis(oxidanylidene)-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-[5-[bis(azanyl)methylideneamino]pentyl]-2,5-bis(oxidanylidene)-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(5-guanidinopentyl)-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(5-guanidinopentyl)-2,5-diketo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butyric acid; 2,2,2-trifluoroacetic acid Formula: C27H32F3N5O6 MolecularWeight: 579.56809

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)O)N1CC(=O)N(C2=C(C1=O)C=C(C=C2)CCCCCN=C(N)N)C3=CC=CC=C3.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC(CC(=O)O)N1CC(=O)N(C2=C(C1=O)C=C(C=C2)CCCCCN=C(N)N)C3=CC=CC=C3.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C25H31N5O4.C2HF3O2/c1-17(14-23(32)33)29-16-22(31)30(19-9-5-2-6-10-19)21-12-11-18(15-20(21)24(29)34)8-4-3-7-13-28-25(26)27;3-2(4,5)1(6)7/h2,5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1H3,(H,32,33)(H4,26,27,28);(H,6,7)