tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate

C40H48F6N4O6 — CID 131981642

About tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 131981642) has the molecular formula C40H48F6N4O6 and a molecular weight of 794.83 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 131981642
• Molecular Formula: C40H48F6N4O6
• Molecular Weight: 794.83 g/mol
• Exact Mass: 794.35
• IUPAC Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1/C1=N/C(c2ccc(OCC/C=C/c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)=C\CCOCC1
• InChI: InChI=1S/C40H48F6N4O6/c1-37(2,3)55-35(51)48-34(49-36(52)56-38(4,5)6)50-21-9-13-32(50)31-20-24-53-22-10-12-30(47-31)27-16-19-33(29(25-27)40(44,45)46)54-23-8-7-11-26-14-17-28(18-15-26)39(41,42)43/h7,11-12,14-19,25,32H,8-10,13,20-24H2,1-6H3,(H,48,49,51,52)/b11-7+,30-12-,47-31+/t32-/m0/s1
• InChIKey: BYCOFDLOJZJPFI-TXRKILONSA-N
• XLogP: 10.08
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.83
LogP ≤ 5	10.08
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 (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 131981642) is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1/C1=N/C(c2ccc(OCC/C=C/c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)=C\CCOCC1.

What is the InChIKey of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate?

The InChIKey is BYCOFDLOJZJPFI-TXRKILONSA-N. The full InChI is InChI=1S/C40H48F6N4O6/c1-37(2,3)55-35(51)48-34(49-36(52)56-38(4,5)6)50-21-9-13-32(50)31-20-24-53-22-10-12-30(47-31)27-16-19-33(29(25-27)40(44,45)46)54-23-8-7-11-26-14-17-28(18-15-26)39(41,42)43/h7,11-12,14-19,25,32H,8-10,13,20-24H2,1-6H3,(H,48,49,51,52)/b11-7+,30-12-,47-31+/t32-/m0/s1.

What are the key properties of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate?

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 794.83 g/mol, XLogP of 10.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[(6Z)-6-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-2,3,8,9-tetrahydro-1,5-oxazonin-4-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 131981642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).