5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid

C40H50N4O7 — CID 70945161

About 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid

5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid (PubChem CID 70945161) has the molecular formula C40H50N4O7 and a molecular weight of 698.86 g/mol. Its IUPAC name is 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid
• PubChem CID: 70945161
• Molecular Formula: C40H50N4O7
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.37
• IUPAC Name: 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCC(=O)O)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C40H50N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35(45)41-33(25-28-37(47)48)38(49)42-32-23-21-22-30-31(32)29-44(40(30)51)34-26-27-36(46)43-39(34)50/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,33-34H,2,5,8,11,14,17,20,24-29H2,1H3,(H,41,45)(H,42,49)(H,47,48)(H,43,46,50)
• InChIKey: SGPSUHYRNAINIZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 161.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid (CID 70945161) is 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCC(=O)O)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid?

The InChIKey is SGPSUHYRNAINIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35(45)41-33(25-28-37(47)48)38(49)42-32-23-21-22-30-31(32)29-44(40(30)51)34-26-27-36(46)43-39(34)50/h3-4,6-7,9-10,12-13,15-16,18-19,21-23,33-34H,2,5,8,11,14,17,20,24-29H2,1H3,(H,41,45)(H,42,49)(H,47,48)(H,43,46,50).

What are the key properties of 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid?

5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid has a molecular weight of 698.86 g/mol, XLogP of 6.21, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 70945161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).