3-[7-[3-(2-azanyl-6-methyl-pyrimidin-4-yl)oxypropyl]-2,5-bis(oxidanylidene)-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-[3-(2-azanyl-6-methyl-pyrimidin-4-yl)oxypropyl]-2,5-bis(oxidanylidene)-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-[3-(2-amino-6-methyl-pyrimidin-4-yl)oxypropyl]-1-isopropyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-[3-[(2-amino-6-methyl-4-pyrimidinyl)oxy]propyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-[3-(2-amino-6-methyl-pyrimidin-4-yl)oxypropyl]-1-isopropyl-2,5-diketo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butyric acid; 2,2,2-trifluoroacetic acid Formula: C32H36F3N5O7 MolecularWeight: 659.65275

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)N)OCCCC2=CC3=C(C=C2)N(C(=O)C(N(C3=O)C(C)CC(=O)O)C4=CC=CC=C4)C(C)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC1=CC(=NC(=N1)N)OCCCC2=CC3=C(C=C2)N(C(=O)C(N(C3=O)C(C)CC(=O)O)C4=CC=CC=C4)C(C)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C30H35N5O5.C2HF3O2/c1-18(2)34-24-13-12-21(9-8-14-40-25-15-19(3)32-30(31)33-25)17-23(24)28(38)35(20(4)16-26(36)37)27(29(34)39)22-10-6-5-7-11-22;3-2(4,5)1(6)7/h5-7,10-13,15,17-18,20,27H,8-9,14,16H2,1-4H3,(H,36,37)(H2,31,32,33);(H,6,7)