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

Systemtic Name: 3-[7-[5-[bis(azanyl)methylideneamino]pentyl]-1-methyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(5-guanidinopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(5-guanidinopentyl)-2,5-diketo-1-methyl-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C21H28F3N5O6 MolecularWeight: 503.47213

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)CN(C(=O)C2=C1C=CC(=C2)CCCCCN=C(N)N)CCC(=O)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CN1C(=O)CN(C(=O)C2=C1C=CC(=C2)CCCCCN=C(N)N)CCC(=O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C19H27N5O4.C2HF3O2/c1-23-15-7-6-13(5-3-2-4-9-22-19(20)21)11-14(15)18(28)24(12-16(23)25)10-8-17(26)27;3-2(4,5)1(6)7/h6-7,11H,2-5,8-10,12H2,1H3,(H,26,27)(H4,20,21,22);(H,6,7)