tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate

C36H43N5O5 — CID 59345157

IUPACtert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cnc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)o4)cc3)cc2)[nH]1
InChIInChI=1S/C36H43N5O5/c1-35(2,3)45-33(42)40-19-7-9-28(40)27-21-37-31(39-27)26-17-13-24(14-18-26)23-11-15-25(16-12-23)30-22-38-32(44-30)29-10-8-20-41(29)34(43)46-36(4,5)6/h11-18,21-22,28-29H,7-10,19-20H2,1-6H3,(H,37,39)/t28-,29-/m0/s1
InChIKeyLIWNLODQYRUUEZ-VMPREFPWSA-N
MW625.77 g/mol
LogP8.54
Rot. Bonds5

About tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 59345157) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID59345157
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Nametert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cnc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)o4)cc3)cc2)[nH]1
InChIInChI=1S/C36H43N5O5/c1-35(2,3)45-33(42)40-19-7-9-28(40)27-21-37-31(39-27)26-17-13-24(14-18-26)23-11-15-25(16-12-23)30-22-38-32(44-30)29-10-8-20-41(29)34(43)46-36(4,5)6/h11-18,21-22,28-29H,7-10,19-20H2,1-6H3,(H,37,39)/t28-,29-/m0/s1
InChIKeyLIWNLODQYRUUEZ-VMPREFPWSA-N
XLogP8.54
TPSA113.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate (CID 59345157) is tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cnc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)o4)cc3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is LIWNLODQYRUUEZ-VMPREFPWSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-35(2,3)45-33(42)40-19-7-9-28(40)27-21-37-31(39-27)26-17-13-24(14-18-26)23-11-15-25(16-12-23)30-22-38-32(44-30)29-10-8-20-41(29)34(43)46-36(4,5)6/h11-18,21-22,28-29H,7-10,19-20H2,1-6H3,(H,37,39)/t28-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 8.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59345157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).