N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

C32H44F2N2O7 — CID 158582005

About N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 158582005) has the molecular formula C32H44F2N2O7 and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

Molecular Properties

• Compound Name: N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• PubChem CID: 158582005
• Molecular Formula: C32H44F2N2O7
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.31
• IUPAC Name: N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• SMILES: COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2CCC(F)(F)C2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C32H44F2N2O7/c1-21(14-25(37)19-36-10-12-42-13-11-36)30(40)35-27(16-22-4-6-26(41-3)7-5-22)28(38)17-24(29(39)31(2)20-43-31)15-23-8-9-32(33,34)18-23/h4-7,21,23-24,27H,8-20H2,1-3H3,(H,35,40)
• InChIKey: ANKQFQJDHDNHFJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The IUPAC name of N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (CID 158582005) is N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

What is the SMILES notation for N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The canonical SMILES for N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is COc1ccc(CC(NC(=O)C(C)CC(=O)CN2CCOCC2)C(=O)CC(CC2CCC(F)(F)C2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The InChIKey is ANKQFQJDHDNHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N2O7/c1-21(14-25(37)19-36-10-12-42-13-11-36)30(40)35-27(16-22-4-6-26(41-3)7-5-22)28(38)17-24(29(39)31(2)20-43-31)15-23-8-9-32(33,34)18-23/h4-7,21,23-24,27H,8-20H2,1-3H3,(H,35,40).

What are the key properties of N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide has a molecular weight of 606.71 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,3-difluorocyclopentyl)methyl]-1-(4-methoxyphenyl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is sourced from PubChem (CID 158582005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).