tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H43F3N6O4 — CID 24810490

About tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 24810490) has the molecular formula C36H43F3N6O4 and a molecular weight of 680.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 24810490
• Molecular Formula: C36H43F3N6O4
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.33
• IUPAC Name: tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H](c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H43F3N6O4/c1-21(44(8)32(46)48-34(2,3)4)30-40-20-26(41-30)24-15-11-22(12-16-24)23-13-17-25(18-14-23)28-29(36(37,38)39)43-31(42-28)27-10-9-19-45(27)33(47)49-35(5,6)7/h11-18,20-21,27H,9-10,19H2,1-8H3,(H,40,41)(H,42,43)/t21-,27-/m0/s1
• InChIKey: CEUPRLRNIXDGRB-IDISGSTGSA-N
• XLogP: 9.15
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 24810490) is tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is C[C@@H](c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4C(F)(F)F)cc3)cc2)[nH]1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is CEUPRLRNIXDGRB-IDISGSTGSA-N. The full InChI is InChI=1S/C36H43F3N6O4/c1-21(44(8)32(46)48-34(2,3)4)30-40-20-26(41-30)24-15-11-22(12-16-24)23-13-17-25(18-14-23)28-29(36(37,38)39)43-31(42-28)27-10-9-19-45(27)33(47)49-35(5,6)7/h11-18,20-21,27H,9-10,19H2,1-8H3,(H,40,41)(H,42,43)/t21-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 680.77 g/mol, XLogP of 9.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24810490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).