N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C34H44N2O4 — CID 51348449

IUPACN-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C34H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(38)35-26-27-36-33(39)30-28-31(37)34(2,40-30)29-23-20-19-21-24-29/h4-5,7-8,10-11,13-14,16-17,19-21,23-24,28H,3,6,9,12,15,18,22,25-27H2,1-2H3,(H,35,38)(H,36,39)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyFBHHEAWJWHUHAQ-JEBPEJKESA-N
MW544.74 g/mol
LogP6.54
Rot. Bonds18

About N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 51348449) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
PubChem CID51348449
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC NameN-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C34H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(38)35-26-27-36-33(39)30-28-31(37)34(2,40-30)29-23-20-19-21-24-29/h4-5,7-8,10-11,13-14,16-17,19-21,23-24,28H,3,6,9,12,15,18,22,25-27H2,1-2H3,(H,35,38)(H,36,39)/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyFBHHEAWJWHUHAQ-JEBPEJKESA-N
XLogP6.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 51348449) is N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]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\CCCC(=O)NCCNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
The InChIKey is FBHHEAWJWHUHAQ-JEBPEJKESA-N. The full InChI is InChI=1S/C34H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(38)35-26-27-36-33(39)30-28-31(37)34(2,40-30)29-23-20-19-21-24-29/h4-5,7-8,10-11,13-14,16-17,19-21,23-24,28H,3,6,9,12,15,18,22,25-27H2,1-2H3,(H,35,38)(H,36,39)/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?
N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 6.54, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 51348449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).