N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

C37H46N2O5 — CID 67093299

About N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide

N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (PubChem CID 67093299) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
• PubChem CID: 67093299
• Molecular Formula: C37H46N2O5
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.34
• IUPAC Name: N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
• InChI: InChI=1S/C37H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-35(42)38-29-32(40)30-39-36(43)33-28-34(41)37(2,44-33)31-25-22-21-23-26-31/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,28H,3,6,9,12,15,18,24,27,29-30H2,1-2H3,(H,38,42)(H,39,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: JRHWEWYYKMUCIL-JDPCYWKWSA-N
• XLogP: 6.66
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?

The IUPAC name of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide (CID 67093299) is N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide.

What is the SMILES notation for N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?

The canonical SMILES for N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-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)NCC(=O)CNC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.

What is the InChIKey of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?

The InChIKey is JRHWEWYYKMUCIL-JDPCYWKWSA-N. The full InChI is InChI=1S/C37H46N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-35(42)38-29-32(40)30-39-36(43)33-28-34(41)37(2,44-33)31-25-22-21-23-26-31/h4-5,7-8,10-11,13-14,16-17,19-23,25-26,28H,3,6,9,12,15,18,24,27,29-30H2,1-2H3,(H,38,42)(H,39,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide?

N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide has a molecular weight of 598.78 g/mol, XLogP of 6.66, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-oxopropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 67093299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).