[3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate

C27H34N4O6 — CID 146492117

About [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate

[3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 146492117) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 146492117
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: C/C=C\C(=C/C)NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)N(COC(=O)C(C)(C)C)C1=O)C2=O
• InChI: InChI=1S/C27H34N4O6/c1-6-8-19(7-2)29-26(36)28-14-17-9-10-20-18(13-17)15-30(23(20)33)21-11-12-22(32)31(24(21)34)16-37-25(35)27(3,4)5/h6-10,13,21H,11-12,14-16H2,1-5H3,(H2,28,29,36)/b8-6-,19-7+
• InChIKey: GYJDQVJVJRHMKB-VGIFIUIKSA-N
• XLogP: 2.99
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate (CID 146492117) is [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate is C/C=C\C(=C/C)NC(=O)NCc1ccc2c(c1)CN(C1CCC(=O)N(COC(=O)C(C)(C)C)C1=O)C2=O.

What is the InChIKey of [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GYJDQVJVJRHMKB-VGIFIUIKSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-6-8-19(7-2)29-26(36)28-14-17-9-10-20-18(13-17)15-30(23(20)33)21-11-12-22(32)31(24(21)34)16-37-25(35)27(3,4)5/h6-10,13,21H,11-12,14-16H2,1-5H3,(H2,28,29,36)/b8-6-,19-7+.

What are the key properties of [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate?

[3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 510.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146492117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).