3-[7-[6-[bis(azanyl)methylideneamino]hexyl]-2,5-bis(oxidanylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic 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 Openeye Name: 3-[7-(6-guanidinohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid CAS Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid IUPAC Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid Traditional Name: 3-[7-(6-guanidinohexyl)-2,5-diketo-1-[4-(trifluoromethyl)benzyl]-3H-1,4-benzodiazepin-4-yl]propionic acid Formula: C27H32F3N5O4 MolecularWeight: 547.56929

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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

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

InChI

InChI=1S/C27H32F3N5O4/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/h6-11,15H,1-5,12-14,16-17H2,(H,37,38)(H4,31,32,33)