tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate

C38H46F6N4O6 — CID 145056601

IUPACtert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1C1=NC(c2ccc(OCC/C=C/c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C38H46F6N4O6/c1-35(2,3)53-33(49)46-32(47-34(50)54-36(4,5)6)48-20-9-13-29(48)31-45-28(12-10-22-52-31)25-16-19-30(27(23-25)38(42,43)44)51-21-8-7-11-24-14-17-26(18-15-24)37(39,40)41/h7,11,14-19,23,28-29H,8-10,12-13,20-22H2,1-6H3,(H,46,47,49,50)/b11-7+/t28?,29-/m0/s1
InChIKeyFVPIJAXDRLTMIY-OMCHYFTCSA-N
MW768.80 g/mol
LogP9.74
Rot. Bonds7

About tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 145056601) has the molecular formula C38H46F6N4O6 and a molecular weight of 768.80 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
PubChem CID145056601
Molecular FormulaC38H46F6N4O6
Molecular Weight768.80 g/mol
Exact Mass768.33
IUPAC Nametert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1C1=NC(c2ccc(OCC/C=C/c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C38H46F6N4O6/c1-35(2,3)53-33(49)46-32(47-34(50)54-36(4,5)6)48-20-9-13-29(48)31-45-28(12-10-22-52-31)25-16-19-30(27(23-25)38(42,43)44)51-21-8-7-11-24-14-17-26(18-15-24)37(39,40)41/h7,11,14-19,23,28-29H,8-10,12-13,20-22H2,1-6H3,(H,46,47,49,50)/b11-7+/t28?,29-/m0/s1
InChIKeyFVPIJAXDRLTMIY-OMCHYFTCSA-N
XLogP9.74
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.80
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 145056601) is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC[C@H]1C1=NC(c2ccc(OCC/C=C/c3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)CCCO1.
What is the InChIKey of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
The InChIKey is FVPIJAXDRLTMIY-OMCHYFTCSA-N. The full InChI is InChI=1S/C38H46F6N4O6/c1-35(2,3)53-33(49)46-32(47-34(50)54-36(4,5)6)48-20-9-13-29(48)31-45-28(12-10-22-52-31)25-16-19-30(27(23-25)38(42,43)44)51-21-8-7-11-24-14-17-26(18-15-24)37(39,40)41/h7,11,14-19,23,28-29H,8-10,12-13,20-22H2,1-6H3,(H,46,47,49,50)/b11-7+/t28?,29-/m0/s1.
What are the key properties of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate?
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 768.80 g/mol, XLogP of 9.74, 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-[4-[3-(trifluoromethyl)-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enoxy]phenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 145056601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).