[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C51H92N2O5 — CID 178090022

IUPAC[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C51H92N2O5/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(48(55)52-45-12-9-3,57-47(54)42-41-46-53-49(56)58-50(4,5)6)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2/h17-20,23-26H,7-16,21-22,27-46H2,1-6H3,(H,52,55)(H,53,56)/b19-17-,20-18-,25-23-,26-24-
InChIKeyJVBXMENHRYKTEC-XHFJISOBSA-N
MW813.31 g/mol
LogP14.90
Rot. Bonds39

About [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 178090022) has the molecular formula C51H92N2O5 and a molecular weight of 813.31 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID178090022
Molecular FormulaC51H92N2O5
Molecular Weight813.31 g/mol
Exact Mass812.70
IUPAC Name[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C51H92N2O5/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(48(55)52-45-12-9-3,57-47(54)42-41-46-53-49(56)58-50(4,5)6)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2/h17-20,23-26H,7-16,21-22,27-46H2,1-6H3,(H,52,55)(H,53,56)/b19-17-,20-18-,25-23-,26-24-
InChIKeyJVBXMENHRYKTEC-XHFJISOBSA-N
XLogP14.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.31
LogP ≤ 514.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate
CID 91247723
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
CID 164814123
nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate
CID 178090031
tert-butyl (Z)-triacont-21-enoate
CID 132563275
[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate
CID 178089983
19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate
CID 178090026
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-butylcarbamate;methane
CID 153346289
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid
CID 88863372
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-octadec-9-enoyloxypropanoic acid
CID 123223853

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 178090022) is [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)NCCCC.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JVBXMENHRYKTEC-XHFJISOBSA-N. The full InChI is InChI=1S/C51H92N2O5/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(48(55)52-45-12-9-3,57-47(54)42-41-46-53-49(56)58-50(4,5)6)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2/h17-20,23-26H,7-16,21-22,27-46H2,1-6H3,(H,52,55)(H,53,56)/b19-17-,20-18-,25-23-,26-24-.
What are the key properties of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 813.31 g/mol, XLogP of 14.90, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 178090022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).