tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C38H43FN6O4 — CID 56961321

IUPACtert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4F)cc3)cc2)[nH]1
InChIInChI=1S/C38H43FN6O4/c1-37(2,3)48-35(46)44-27-15-24(27)17-29(44)33-40-19-26(41-33)22-11-7-20(8-12-22)21-9-13-23(14-10-21)31-32(39)43-34(42-31)30-18-25-16-28(25)45(30)36(47)49-38(4,5)6/h7-14,19,24-25,27-30H,15-18H2,1-6H3,(H,40,41)(H,42,43)/t24-,25-,27-,28-,29+,30+/m1/s1
InChIKeyBIPIUMYHDLPSFP-NGWHSACNSA-N
MW666.80 g/mol
LogP8.41
Rot. Bonds5

About tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 56961321) has the molecular formula C38H43FN6O4 and a molecular weight of 666.80 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID56961321
Molecular FormulaC38H43FN6O4
Molecular Weight666.80 g/mol
Exact Mass666.33
IUPAC Nametert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4F)cc3)cc2)[nH]1
InChIInChI=1S/C38H43FN6O4/c1-37(2,3)48-35(46)44-27-15-24(27)17-29(44)33-40-19-26(41-33)22-11-7-20(8-12-22)21-9-13-23(14-10-21)31-32(39)43-34(42-31)30-18-25-16-28(25)45(30)36(47)49-38(4,5)6/h7-14,19,24-25,27-30H,15-18H2,1-6H3,(H,40,41)(H,42,43)/t24-,25-,27-,28-,29+,30+/m1/s1
InChIKeyBIPIUMYHDLPSFP-NGWHSACNSA-N
XLogP8.41
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 56961321) is tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4F)cc3)cc2)[nH]1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BIPIUMYHDLPSFP-NGWHSACNSA-N. The full InChI is InChI=1S/C38H43FN6O4/c1-37(2,3)48-35(46)44-27-15-24(27)17-29(44)33-40-19-26(41-33)22-11-7-20(8-12-22)21-9-13-23(14-10-21)31-32(39)43-34(42-31)30-18-25-16-28(25)45(30)36(47)49-38(4,5)6/h7-14,19,24-25,27-30H,15-18H2,1-6H3,(H,40,41)(H,42,43)/t24-,25-,27-,28-,29+,30+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 666.80 g/mol, XLogP of 8.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[5-[4-[4-[5-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 56961321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).