methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate

C34H50N2O4 — CID 77264623

About methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate

methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate (PubChem CID 77264623) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate
• PubChem CID: 77264623
• Molecular Formula: C34H50N2O4
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.38
• IUPAC Name: methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC1CCC(N(C)C(=O)C=CC(=O)OC)CC1
• InChI: InChI=1S/C34H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(37)35-30-24-26-31(27-25-30)36(2)33(38)28-29-34(39)40-3/h5-6,8-9,11-12,14-15,17-18,20-21,28-31H,4,7,10,13,16,19,22-27H2,1-3H3,(H,35,37)
• InChIKey: VCGMLYZTNGHPBN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate?

The IUPAC name of methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate (CID 77264623) is methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate?

The canonical SMILES for methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC1CCC(N(C)C(=O)C=CC(=O)OC)CC1.

What is the InChIKey of methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate?

The InChIKey is VCGMLYZTNGHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(37)35-30-24-26-31(27-25-30)36(2)33(38)28-29-34(39)40-3/h5-6,8-9,11-12,14-15,17-18,20-21,28-31H,4,7,10,13,16,19,22-27H2,1-3H3,(H,35,37).

What are the key properties of methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate?

methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate has a molecular weight of 550.78 g/mol, XLogP of 7.08, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)cyclohexyl]-methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 77264623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).