tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate

C39H42F2N6O5 — CID 136608706

About tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 136608706) has the molecular formula C39H42F2N6O5 and a molecular weight of 712.80 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 136608706
• Molecular Formula: C39H42F2N6O5
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.32
• IUPAC Name: tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)nc5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C39H42F2N6O5/c1-37(2,3)51-35(49)46-15-7-8-30(46)32-42-20-29(44-32)26-12-11-22-16-23(9-10-24(22)17-26)25-13-14-27-28(18-25)43-33(45-34(27)48)31-19-39(40,41)21-47(31)36(50)52-38(4,5)6/h9-14,16-18,20,30-31H,7-8,15,19,21H2,1-6H3,(H,42,44)(H,43,45,48)/t30-,31-/m0/s1
• InChIKey: KBYGDZQUPCVXKX-CONSDPRKSA-N
• XLogP: 8.52
• TPSA: 133.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate (CID 136608706) is tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)nc5c4)ccc3c2)[nH]1.

What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is KBYGDZQUPCVXKX-CONSDPRKSA-N. The full InChI is InChI=1S/C39H42F2N6O5/c1-37(2,3)51-35(49)46-15-7-8-30(46)32-42-20-29(44-32)26-12-11-22-16-23(9-10-24(22)17-26)25-13-14-27-28(18-25)43-33(45-34(27)48)31-19-39(40,41)21-47(31)36(50)52-38(4,5)6/h9-14,16-18,20,30-31H,7-8,15,19,21H2,1-6H3,(H,42,44)(H,43,45,48)/t30-,31-/m0/s1.

What are the key properties of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 712.80 g/mol, XLogP of 8.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 136608706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).