N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide

C53H73N3O5 — CID 123422416

About N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide

N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123422416) has the molecular formula C53H73N3O5 and a molecular weight of 832.18 g/mol. Its IUPAC name is N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 123422416
• Molecular Formula: C53H73N3O5
• Molecular Weight: 832.18 g/mol
• Exact Mass: 831.56
• IUPAC Name: N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccn(C2CC[C@@H](COCCC(=O)C=CCC=CCC=CCC=CCC=CCC=CCC)O2)c(=O)n1
• InChI: InChI=1S/C53H73N3O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(58)54-50-43-45-56(53(59)55-50)52-42-41-49(61-52)47-60-46-44-48(57)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36-37,39,43,45,49,52H,3-4,9-10,15-16,21,23,26,29,32,35,38,40-42,44,46-47H2,1-2H3,(H,54,55,58,59)/t49-,52?/m0/s1
• InChIKey: ABFADEQUKBPBMI-ZRUUAWBYSA-N
• XLogP: 13.01
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.18
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 123422416) is N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccn(C2CC[C@@H](COCCC(=O)C=CCC=CCC=CCC=CCC=CCC=CCC)O2)c(=O)n1.

What is the InChIKey of N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is ABFADEQUKBPBMI-ZRUUAWBYSA-N. The full InChI is InChI=1S/C53H73N3O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(58)54-50-43-45-56(53(59)55-50)52-42-41-49(61-52)47-60-46-44-48(57)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36-37,39,43,45,49,52H,3-4,9-10,15-16,21,23,26,29,32,35,38,40-42,44,46-47H2,1-2H3,(H,54,55,58,59)/t49-,52?/m0/s1.

What are the key properties of N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide?

N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 832.18 g/mol, XLogP of 13.01, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123422416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).