tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate

C59H83FN4O15 — CID 56850124

IUPACtert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(N(C)C(=O)OC(C)(C)C)cc4)cn3)OCCF)nc2)cc1
InChIInChI=1S/C59H83FN4O15/c1-58(2,3)78-56(65)63(7)51-19-13-47(14-20-51)9-11-49-17-23-54(61-43-49)76-41-39-71-33-31-67-27-29-69-35-37-73-45-53(75-26-25-60)46-74-38-36-70-30-28-68-32-34-72-40-42-77-55-24-18-50(44-62-55)12-10-48-15-21-52(22-16-48)64(8)57(66)79-59(4,5)6/h9-24,43-44,53H,25-42,45-46H2,1-8H3/b11-9+,12-10+
InChIKeyRISYDOZEHGHBSH-WGDLNXRISA-N
MW1107.32 g/mol
LogP9.51
Rot. Bonds39

About tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate (PubChem CID 56850124) has the molecular formula C59H83FN4O15 and a molecular weight of 1107.32 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
PubChem CID56850124
Molecular FormulaC59H83FN4O15
Molecular Weight1107.32 g/mol
Exact Mass1106.58
IUPAC Nametert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(N(C)C(=O)OC(C)(C)C)cc4)cn3)OCCF)nc2)cc1
InChIInChI=1S/C59H83FN4O15/c1-58(2,3)78-56(65)63(7)51-19-13-47(14-20-51)9-11-49-17-23-54(61-43-49)76-41-39-71-33-31-67-27-29-69-35-37-73-45-53(75-26-25-60)46-74-38-36-70-30-28-68-32-34-72-40-42-77-55-24-18-50(44-62-55)12-10-48-15-21-52(22-16-48)64(8)57(66)79-59(4,5)6/h9-24,43-44,53H,25-42,45-46H2,1-8H3/b11-9+,12-10+
InChIKeyRISYDOZEHGHBSH-WGDLNXRISA-N
XLogP9.51
TPSA186.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.32
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate (CID 56850124) is tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(N(C)C(=O)OC(C)(C)C)cc4)cn3)OCCF)nc2)cc1.
What is the InChIKey of tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?
The InChIKey is RISYDOZEHGHBSH-WGDLNXRISA-N. The full InChI is InChI=1S/C59H83FN4O15/c1-58(2,3)78-56(65)63(7)51-19-13-47(14-20-51)9-11-49-17-23-54(61-43-49)76-41-39-71-33-31-67-27-29-69-35-37-73-45-53(75-26-25-60)46-74-38-36-70-30-28-68-32-34-72-40-42-77-55-24-18-50(44-62-55)12-10-48-15-21-52(22-16-48)64(8)57(66)79-59(4,5)6/h9-24,43-44,53H,25-42,45-46H2,1-8H3/b11-9+,12-10+.
What are the key properties of tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate has a molecular weight of 1107.32 g/mol, XLogP of 9.51, 39 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-[6-[2-[2-[2-[2-[2-(2-fluoroethoxy)-3-[2-[2-[2-[2-[[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 56850124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).