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

C36H40F4N6O4 — CID 59668686

IUPACtert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C36H40F4N6O4/c1-33(2,3)49-31(47)45-19-35(37,38)15-27(45)29-41-17-25(43-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26-18-42-30(44-26)28-16-36(39,40)20-46(28)32(48)50-34(4,5)6/h7-14,17-18,27-28H,15-16,19-20H2,1-6H3,(H,41,43)(H,42,44)/t27-,28-/m0/s1
InChIKeyBRJVRSSGTCLXGH-NSOVKSMOSA-N
MW696.75 g/mol
LogP8.77
Rot. Bonds5

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

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 59668686) has the molecular formula C36H40F4N6O4 and a molecular weight of 696.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID59668686
Molecular FormulaC36H40F4N6O4
Molecular Weight696.75 g/mol
Exact Mass696.30
IUPAC Nametert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C36H40F4N6O4/c1-33(2,3)49-31(47)45-19-35(37,38)15-27(45)29-41-17-25(43-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26-18-42-30(44-26)28-16-36(39,40)20-46(28)32(48)50-34(4,5)6/h7-14,17-18,27-28H,15-16,19-20H2,1-6H3,(H,41,43)(H,42,44)/t27-,28-/m0/s1
InChIKeyBRJVRSSGTCLXGH-NSOVKSMOSA-N
XLogP8.77
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (CID 59668686) is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is BRJVRSSGTCLXGH-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H40F4N6O4/c1-33(2,3)49-31(47)45-19-35(37,38)15-27(45)29-41-17-25(43-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26-18-42-30(44-26)28-16-36(39,40)20-46(28)32(48)50-34(4,5)6/h7-14,17-18,27-28H,15-16,19-20H2,1-6H3,(H,41,43)(H,42,44)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 696.75 g/mol, XLogP of 8.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 59668686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).