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

Systemtic Name: 3-[7-[6-[bis(azanyl)methylideneamino]hexyl]-1-(4-ethylphenyl)carbonyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[1-(4-ethylbenzoyl)-7-(6-guanidinohexyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-1-[(4-ethylphenyl)-oxomethyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(4-ethylbenzoyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[1-(4-ethylbenzoyl)-7-(6-guanidinohexyl)-2,5-diketo-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C30H36F3N5O7 MolecularWeight: 635.63135

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)N2C(=O)CN(C(=O)C3=C2C=CC(=C3)CCCCCCN=C(N)N)CCC(=O)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)N2C(=O)CN(C(=O)C3=C2C=CC(=C3)CCCCCCN=C(N)N)CCC(=O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C28H35N5O5.C2HF3O2/c1-2-19-8-11-21(12-9-19)26(37)33-23-13-10-20(7-5-3-4-6-15-31-28(29)30)17-22(23)27(38)32(18-24(33)34)16-14-25(35)36;3-2(4,5)1(6)7/h8-13,17H,2-7,14-16,18H2,1H3,(H,35,36)(H4,29,30,31);(H,6,7)