N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide

C50H67N3O3 — CID 123674140

About N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide

N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide (PubChem CID 123674140) has the molecular formula C50H67N3O3 and a molecular weight of 758.10 g/mol. Its IUPAC name is N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide
• PubChem CID: 123674140
• Molecular Formula: C50H67N3O3
• Molecular Weight: 758.10 g/mol
• Exact Mass: 757.52
• IUPAC Name: N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)c1ccc(C=CC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C50H67N3O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-47(55)52-38-36-51-37-39-53-48(56)42-29-26-41(27-30-42)28-33-46(54)43-31-32-44-45(40-43)50(4,5)35-34-49(44,2)3/h7-8,10-11,13-14,16-17,19-20,22-23,26-33,40,51H,6,9,12,15,18,21,24-25,34-39H2,1-5H3,(H,52,55)(H,53,56)
• InChIKey: UHKFIRKFMDZKCM-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.10
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

The IUPAC name of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide (CID 123674140) is N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide.

What is the SMILES notation for N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

The canonical SMILES for N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNCCNC(=O)c1ccc(C=CC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

The InChIKey is UHKFIRKFMDZKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67N3O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-47(55)52-38-36-51-37-39-53-48(56)42-29-26-41(27-30-42)28-33-46(54)43-31-32-44-45(40-43)50(4,5)35-34-49(44,2)3/h7-8,10-11,13-14,16-17,19-20,22-23,26-33,40,51H,6,9,12,15,18,21,24-25,34-39H2,1-5H3,(H,52,55)(H,53,56).

What are the key properties of N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide has a molecular weight of 758.10 g/mol, XLogP of 10.85, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethyl]-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide is sourced from PubChem (CID 123674140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).