N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C38H51N3O4 — CID 51348747

IUPACN-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(43)40-30-28-39-29-31-41-37(44)34-32-35(42)38(2,45-34)33-25-22-21-23-26-33/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,39H,3,6,9,12,15,18,24,27-31H2,1-2H3,(H,40,43)(H,41,44)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyNHQWICBCYJIMOK-JDPCYWKWSA-N
MW613.84 g/mol
LogP6.68
Rot. Bonds22

About N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 51348747) has the molecular formula C38H51N3O4 and a molecular weight of 613.84 g/mol. Its IUPAC name is N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID51348747
Molecular FormulaC38H51N3O4
Molecular Weight613.84 g/mol
Exact Mass613.39
IUPAC NameN-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C38H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(43)40-30-28-39-29-31-41-37(44)34-32-35(42)38(2,45-34)33-25-22-21-23-26-33/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,39H,3,6,9,12,15,18,24,27-31H2,1-2H3,(H,40,43)(H,41,44)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyNHQWICBCYJIMOK-JDPCYWKWSA-N
XLogP6.68
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 56.68
H-Bond Donors ≤ 53
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 N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 51348747) is N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is NHQWICBCYJIMOK-JDPCYWKWSA-N. The full InChI is InChI=1S/C38H51N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(43)40-30-28-39-29-31-41-37(44)34-32-35(42)38(2,45-34)33-25-22-21-23-26-33/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,32,39H,3,6,9,12,15,18,24,27-31H2,1-2H3,(H,40,43)(H,41,44)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 613.84 g/mol, XLogP of 6.68, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 51348747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).