N-(2-aminoethyl)-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

C48H60N4O7 — CID 157064596

IUPACN-(2-aminoethyl)-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
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.CC1(c2ccccc2)OC(C(=O)NCCN)=CC1=O
InChIInChI=1S/C34H44N2O4.C14H16N2O3/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;1-14(10-5-3-2-4-6-10)12(17)9-11(19-14)13(18)16-8-7-15/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);2-6,9H,7-8,15H2,1H3,(H,16,18)/b5-4-,8-7-,11-10-,14-13-,17-16-;
InChIKeyABSNWVGDONOZHV-BOBSZOFMSA-N
MW805.03 g/mol
LogP7.00
Rot. Bonds22

About N-(2-aminoethyl)-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

N-(2-aminoethyl)-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 157064596) has the molecular formula C48H60N4O7 and a molecular weight of 805.03 g/mol. Its IUPAC name is N-(2-aminoethyl)-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.

Molecular Properties

Compound NameN-(2-aminoethyl)-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 CID157064596
Molecular FormulaC48H60N4O7
Molecular Weight805.03 g/mol
Exact Mass804.45
IUPAC NameN-(2-aminoethyl)-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
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.CC1(c2ccccc2)OC(C(=O)NCCN)=CC1=O
InChIInChI=1S/C34H44N2O4.C14H16N2O3/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;1-14(10-5-3-2-4-6-10)12(17)9-11(19-14)13(18)16-8-7-15/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);2-6,9H,7-8,15H2,1H3,(H,16,18)/b5-4-,8-7-,11-10-,14-13-,17-16-;
InChIKeyABSNWVGDONOZHV-BOBSZOFMSA-N
XLogP7.00
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.03
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-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?
The IUPAC name of N-(2-aminoethyl)-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 (CID 157064596) is N-(2-aminoethyl)-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.
What is the SMILES notation for N-(2-aminoethyl)-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?
The canonical SMILES for N-(2-aminoethyl)-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 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.CC1(c2ccccc2)OC(C(=O)NCCN)=CC1=O.
What is the InChIKey of N-(2-aminoethyl)-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?
The InChIKey is ABSNWVGDONOZHV-BOBSZOFMSA-N. The full InChI is InChI=1S/C34H44N2O4.C14H16N2O3/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;1-14(10-5-3-2-4-6-10)12(17)9-11(19-14)13(18)16-8-7-15/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);2-6,9H,7-8,15H2,1H3,(H,16,18)/b5-4-,8-7-,11-10-,14-13-,17-16-;.
What are the key properties of N-(2-aminoethyl)-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?
N-(2-aminoethyl)-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 805.03 g/mol, XLogP of 7.00, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-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 is sourced from PubChem (CID 157064596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).