4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

C34H47N5O4 — CID 162439156

About 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (PubChem CID 162439156) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
• PubChem CID: 162439156
• Molecular Formula: C34H47N5O4
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
• SMILES: CC(CCC(=O)NC=O)N1Cc2ccc(NCCCCCNc3ccc(C(=O)NC4C(C)(C)CC4(C)C)cc3)cc2C1=O
• InChI: InChI=1S/C34H47N5O4/c1-23(9-16-29(41)37-22-40)39-20-25-12-15-27(19-28(25)31(39)43)36-18-8-6-7-17-35-26-13-10-24(11-14-26)30(42)38-32-33(2,3)21-34(32,4)5/h10-15,19,22-23,32,35-36H,6-9,16-18,20-21H2,1-5H3,(H,38,42)(H,37,40,41)
• InChIKey: QGAMAYWWILEZNU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The IUPAC name of 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (CID 162439156) is 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

What is the SMILES notation for 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The canonical SMILES for 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is CC(CCC(=O)NC=O)N1Cc2ccc(NCCCCCNc3ccc(C(=O)NC4C(C)(C)CC4(C)C)cc3)cc2C1=O.

What is the InChIKey of 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The InChIKey is QGAMAYWWILEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-23(9-16-29(41)37-22-40)39-20-25-12-15-27(19-28(25)31(39)43)36-18-8-6-7-17-35-26-13-10-24(11-14-26)30(42)38-32-33(2,3)21-34(32,4)5/h10-15,19,22-23,32,35-36H,6-9,16-18,20-21H2,1-5H3,(H,38,42)(H,37,40,41).

What are the key properties of 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide has a molecular weight of 589.78 g/mol, XLogP of 5.33, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is sourced from PubChem (CID 162439156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).