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

Systemtic Name: 5-[7-[3-(2-azanyl-6-methyl-pyrimidin-4-yl)oxypropyl]-2,5-bis(oxidanylidene)-3-phenyl-1-(phenylmethyl)-3H-1,4-benzodiazepin-4-yl]-3-phenyl-hexanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 5-[7-[3-(2-amino-6-methyl-pyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenyl-hexanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 5-[7-[3-[(2-amino-6-methyl-4-pyrimidinyl)oxy]propyl]-2,5-dioxo-3-phenyl-1-(phenylmethyl)-3H-1,4-benzodiazepin-4-yl]-3-phenylhexanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 5-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylhexanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 5-[7-[3-(2-amino-6-methyl-pyrimidin-4-yl)oxypropyl]-1-benzyl-2,5-diketo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenyl-hexanoic acid; 2,2,2-trifluoroacetic acid Formula: C44H44F3N5O7 MolecularWeight: 811.84467

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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(CC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5)CC6=CC=CC=C6.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(CC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5)CC6=CC=CC=C6.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C42H43N5O5.C2HF3O2/c1-28-23-37(45-42(43)44-28)52-22-12-15-30-20-21-36-35(25-30)40(50)47(29(2)24-34(26-38(48)49)32-16-8-4-9-17-32)39(33-18-10-5-11-19-33)41(51)46(36)27-31-13-6-3-7-14-31;3-2(4,5)1(6)7/h3-11,13-14,16-21,23,25,29,34,39H,12,15,22,24,26-27H2,1-2H3,(H,48,49)(H2,43,44,45);(H,6,7)