tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate

C33H48F3N5O5 — CID 137255762

About tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 137255762) has the molecular formula C33H48F3N5O5 and a molecular weight of 651.77 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 137255762
• Molecular Formula: C33H48F3N5O5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.36
• IUPAC Name: tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1C(F)(F)F
• InChI: InChI=1S/C33H48F3N5O5/c1-8-9-10-11-12-13-15-22-17-18-23(20-24(22)33(34,35)36)27-37-25(21-44-40-27)26-16-14-19-41(26)28(38-29(42)45-31(2,3)4)39-30(43)46-32(5,6)7/h17-18,20,26H,8-16,19,21H2,1-7H3,(H,38,39,42,43)/t26-/m0/s1
• InChIKey: GDEWYXHHTQTNAU-SANMLTNESA-N
• XLogP: 8.02
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 137255762) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate is CCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The InChIKey is GDEWYXHHTQTNAU-SANMLTNESA-N. The full InChI is InChI=1S/C33H48F3N5O5/c1-8-9-10-11-12-13-15-22-17-18-23(20-24(22)33(34,35)36)27-37-25(21-44-40-27)26-16-14-19-41(26)28(38-29(42)45-31(2,3)4)39-30(43)46-32(5,6)7/h17-18,20,26H,8-16,19,21H2,1-7H3,(H,38,39,42,43)/t26-/m0/s1.

What are the key properties of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 651.77 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 137255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).