tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C33H48F3N5O6 — CID 162619922

About tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 162619922) has the molecular formula C33H48F3N5O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 162619922
• Molecular Formula: C33H48F3N5O6
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.36
• IUPAC Name: tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CCCCCCCCOc1ccc(-c2noc([C@@H]3[C@@H](C)CCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1C(F)(F)F
• InChI: InChI=1S/C33H48F3N5O6/c1-9-10-11-12-13-14-19-44-24-16-15-22(20-23(24)33(34,35)36)26-37-27(47-40-26)25-21(2)17-18-41(25)28(38-29(42)45-31(3,4)5)39-30(43)46-32(6,7)8/h15-16,20-21,25H,9-14,17-19H2,1-8H3,(H,38,39,42,43)/t21-,25-/m0/s1
• InChIKey: FIZOCPHGICHERB-OFVILXPXSA-N
• XLogP: 8.69
• TPSA: 128.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 162619922) is tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCCCCCOc1ccc(-c2noc([C@@H]3[C@@H](C)CCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is FIZOCPHGICHERB-OFVILXPXSA-N. The full InChI is InChI=1S/C33H48F3N5O6/c1-9-10-11-12-13-14-19-44-24-16-15-22(20-23(24)33(34,35)36)26-37-27(47-40-26)25-21(2)17-18-41(25)28(38-29(42)45-31(3,4)5)39-30(43)46-32(6,7)8/h15-16,20-21,25H,9-14,17-19H2,1-8H3,(H,38,39,42,43)/t21-,25-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 667.77 g/mol, XLogP of 8.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3S)-3-methyl-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 162619922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).