4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide

C42H53N7O10 — CID 162749936

About 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide

4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide (PubChem CID 162749936) has the molecular formula C42H53N7O10 and a molecular weight of 815.92 g/mol. Its IUPAC name is 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide
• PubChem CID: 162749936
• Molecular Formula: C42H53N7O10
• Molecular Weight: 815.92 g/mol
• Exact Mass: 815.39
• IUPAC Name: 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide
• SMILES: O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCOCCOCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H53N7O10/c50-36(10-3-21-59-30-13-11-28(12-14-30)26-38(52)45-35-27-33(47-48-35)29-6-1-7-29)44-18-5-20-57-23-25-58-24-22-56-19-4-17-43-32-9-2-8-31-39(32)42(55)49(41(31)54)34-15-16-37(51)46-40(34)53/h2,8-9,11-14,27,29,34,43H,1,3-7,10,15-26H2,(H,44,50)(H,46,51,53)(H2,45,47,48,52)
• InChIKey: JKZJGQZXZVBYQB-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 219.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?

The IUPAC name of 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide (CID 162749936) is 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide.

What is the SMILES notation for 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?

The canonical SMILES for 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide is O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCOCCOCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?

The InChIKey is JKZJGQZXZVBYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N7O10/c50-36(10-3-21-59-30-13-11-28(12-14-30)26-38(52)45-35-27-33(47-48-35)29-6-1-7-29)44-18-5-20-57-23-25-58-24-22-56-19-4-17-43-32-9-2-8-31-39(32)42(55)49(41(31)54)34-15-16-37(51)46-40(34)53/h2,8-9,11-14,27,29,34,43H,1,3-7,10,15-26H2,(H,44,50)(H,46,51,53)(H2,45,47,48,52).

What are the key properties of 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide?

4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide has a molecular weight of 815.92 g/mol, XLogP of 3.48, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]butanamide is sourced from PubChem (CID 162749936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).