[(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate

C82H104N4O8 — CID 177490797

IUPAC[(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC/C1=C\C#CC#C/C=C(\COC(=O)NCCCCCCCCCCCCCCCCCC)C#CC#C/C(COC(=O)NCc2ccccc2)=C\C#CC#C/C=C(/COC(=O)NCc2ccccc2)C#CC#C1
InChIInChI=1S/C82H104N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-51-65-83-79(87)91-69-75-57-39-31-32-40-58-76(70-92-80(88)84-66-52-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-48-50-64-78(72-94-82(90)86-68-74-55-45-38-46-56-74)60-42-34-33-41-59-77(63-49-47-61-75)71-93-81(89)85-67-73-53-43-37-44-54-73/h37-38,43-46,53-60H,3-30,35-36,51-52,65-72H2,1-2H3,(H,83,87)(H,84,88)(H,85,89)(H,86,90)/b75-57-,76-58-,77-59+,78-60+
InChIKeyVXTAKAFFACYASJ-RIJSQRSNSA-N
MW1273.75 g/mol
LogP17.56
Rot. Bonds46

About [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate

[(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate (PubChem CID 177490797) has the molecular formula C82H104N4O8 and a molecular weight of 1273.75 g/mol. Its IUPAC name is [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate
PubChem CID177490797
Molecular FormulaC82H104N4O8
Molecular Weight1273.75 g/mol
Exact Mass1272.79
IUPAC Name[(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC/C1=C\C#CC#C/C=C(\COC(=O)NCCCCCCCCCCCCCCCCCC)C#CC#C/C(COC(=O)NCc2ccccc2)=C\C#CC#C/C=C(/COC(=O)NCc2ccccc2)C#CC#C1
InChIInChI=1S/C82H104N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-51-65-83-79(87)91-69-75-57-39-31-32-40-58-76(70-92-80(88)84-66-52-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-48-50-64-78(72-94-82(90)86-68-74-55-45-38-46-56-74)60-42-34-33-41-59-77(63-49-47-61-75)71-93-81(89)85-67-73-53-43-37-44-54-73/h37-38,43-46,53-60H,3-30,35-36,51-52,65-72H2,1-2H3,(H,83,87)(H,84,88)(H,85,89)(H,86,90)/b75-57-,76-58-,77-59+,78-60+
InChIKeyVXTAKAFFACYASJ-RIJSQRSNSA-N
XLogP17.56
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.75
LogP ≤ 517.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate?
The IUPAC name of [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate (CID 177490797) is [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate?
The canonical SMILES for [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC/C1=C\C#CC#C/C=C(\COC(=O)NCCCCCCCCCCCCCCCCCC)C#CC#C/C(COC(=O)NCc2ccccc2)=C\C#CC#C/C=C(/COC(=O)NCc2ccccc2)C#CC#C1.
What is the InChIKey of [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate?
The InChIKey is VXTAKAFFACYASJ-RIJSQRSNSA-N. The full InChI is InChI=1S/C82H104N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-51-65-83-79(87)91-69-75-57-39-31-32-40-58-76(70-92-80(88)84-66-52-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)62-48-50-64-78(72-94-82(90)86-68-74-55-45-38-46-56-74)60-42-34-33-41-59-77(63-49-47-61-75)71-93-81(89)85-67-73-53-43-37-44-54-73/h37-38,43-46,53-60H,3-30,35-36,51-52,65-72H2,1-2H3,(H,83,87)(H,84,88)(H,85,89)(H,86,90)/b75-57-,76-58-,77-59+,78-60+.
What are the key properties of [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate?
[(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate has a molecular weight of 1273.75 g/mol, XLogP of 17.56, 46 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,7E,13E,19Z)-8-(benzylcarbamoyloxymethyl)-13,20-bis(octadecylcarbamoyloxymethyl)cyclotetracosa-1,7,13,19-tetraen-3,5,9,11,15,17,21,23-octayn-1-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 177490797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).