N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane

C28H55N3O7 — CID 161381648

About N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane

N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane (PubChem CID 161381648) has the molecular formula C28H55N3O7 and a molecular weight of 545.76 g/mol. Its IUPAC name is N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane.

Molecular Properties

• Compound Name: N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane
• PubChem CID: 161381648
• Molecular Formula: C28H55N3O7
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.40
• IUPAC Name: N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane
• SMILES: C.CC(C)CCC(=O)C1CC(O)CN1C(=O)C(NC(=O)COCCOCCOCCNC(C)C)C(C)(C)C
• InChI: InChI=1S/C27H51N3O7.CH4/c1-19(2)8-9-23(32)22-16-21(31)17-30(22)26(34)25(27(5,6)7)29-24(33)18-37-15-14-36-13-12-35-11-10-28-20(3)4;/h19-22,25,28,31H,8-18H2,1-7H3,(H,29,33);1H4
• InChIKey: VRULYCDXIJMHPO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane?

The IUPAC name of N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane (CID 161381648) is N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane.

What is the SMILES notation for N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane?

The canonical SMILES for N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane is C.CC(C)CCC(=O)C1CC(O)CN1C(=O)C(NC(=O)COCCOCCOCCNC(C)C)C(C)(C)C.

What is the InChIKey of N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane?

The InChIKey is VRULYCDXIJMHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O7.CH4/c1-19(2)8-9-23(32)22-16-21(31)17-30(22)26(34)25(27(5,6)7)29-24(33)18-37-15-14-36-13-12-35-11-10-28-20(3)4;/h19-22,25,28,31H,8-18H2,1-7H3,(H,29,33);1H4.

What are the key properties of N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane?

N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane has a molecular weight of 545.76 g/mol, XLogP of 2.17, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane is sourced from PubChem (CID 161381648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).