methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate

C32H44N4O4 — CID 123318213

About methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate

methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate (PubChem CID 123318213) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate
• PubChem CID: 123318213
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(NC(=O)c1cnc(C)cn1)C(=O)OC
• InChI: InChI=1S/C32H44N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(37)35-26-29(32(39)40-3)36-31(38)28-25-33-27(2)24-34-28/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,29H,4,7,10,13,16,19,22-23,26H2,1-3H3,(H,35,37)(H,36,38)
• InChIKey: NRHGFWIFSMRTEA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate?

The IUPAC name of methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate (CID 123318213) is methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate.

What is the SMILES notation for methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate?

The canonical SMILES for methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(NC(=O)c1cnc(C)cn1)C(=O)OC.

What is the InChIKey of methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate?

The InChIKey is NRHGFWIFSMRTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(37)35-26-29(32(39)40-3)36-31(38)28-25-33-27(2)24-34-28/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,29H,4,7,10,13,16,19,22-23,26H2,1-3H3,(H,35,37)(H,36,38).

What are the key properties of methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate?

methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate has a molecular weight of 548.73 g/mol, XLogP of 5.65, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methylpyrazine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 123318213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).