tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

C38H47FN6O4 — CID 58519356

About tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 58519356) has the molecular formula C38H47FN6O4 and a molecular weight of 670.83 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 58519356
• Molecular Formula: C38H47FN6O4
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.36
• IUPAC Name: tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1CC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5nc([C@@H]6CC[C@H](C)N6C(=O)OC(C)(C)C)[nH]c5F)cc4)cc3)[nH]2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H47FN6O4/c1-22-9-19-29(44(22)35(46)48-37(3,4)5)33-40-21-28(41-33)26-15-11-24(12-16-26)25-13-17-27(18-14-25)31-32(39)43-34(42-31)30-20-10-23(2)45(30)36(47)49-38(6,7)8/h11-18,21-23,29-30H,9-10,19-20H2,1-8H3,(H,40,41)(H,42,43)/t22-,23-,29-,30-/m0/s1
• InChIKey: RNHMYYXRKRAIPV-HKJOVFRDSA-N
• XLogP: 9.19
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 58519356) is tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5nc([C@@H]6CC[C@H](C)N6C(=O)OC(C)(C)C)[nH]c5F)cc4)cc3)[nH]2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is RNHMYYXRKRAIPV-HKJOVFRDSA-N. The full InChI is InChI=1S/C38H47FN6O4/c1-22-9-19-29(44(22)35(46)48-37(3,4)5)33-40-21-28(41-33)26-15-11-24(12-16-26)25-13-17-27(18-14-25)31-32(39)43-34(42-31)30-20-10-23(2)45(30)36(47)49-38(6,7)8/h11-18,21-23,29-30H,9-10,19-20H2,1-8H3,(H,40,41)(H,42,43)/t22-,23-,29-,30-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 9.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58519356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).