4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide

C30H41N3O6 — CID 58473684

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide (PubChem CID 58473684) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide
• PubChem CID: 58473684
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(OCCCCNC(=O)CCC(=O)CCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)cc1
• InChI: InChI=1S/C30H41N3O6/c1-22-6-13-26(14-7-22)39-20-3-2-18-31-27(35)15-12-25(34)5-4-19-32-30(38)24-10-8-23(9-11-24)21-33-28(36)16-17-29(33)37/h6-7,13-14,16-17,23-24H,2-5,8-12,15,18-21H2,1H3,(H,31,35)(H,32,38)
• InChIKey: XOFSUZDETJAIGW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide (CID 58473684) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide is Cc1ccc(OCCCCNC(=O)CCC(=O)CCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)cc1.

What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide?

The InChIKey is XOFSUZDETJAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-22-6-13-26(14-7-22)39-20-3-2-18-31-27(35)15-12-25(34)5-4-19-32-30(38)24-10-8-23(9-11-24)21-33-28(36)16-17-29(33)37/h6-7,13-14,16-17,23-24H,2-5,8-12,15,18-21H2,1H3,(H,31,35)(H,32,38).

What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide?

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide has a molecular weight of 539.67 g/mol, XLogP of 3.25, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58473684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).