N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide

C28H44F2N4O5 — CID 91183637

About N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide

N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide (PubChem CID 91183637) has the molecular formula C28H44F2N4O5 and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide
• PubChem CID: 91183637
• Molecular Formula: C28H44F2N4O5
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.33
• IUPAC Name: N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide
• SMILES: CC(C(=O)NC(C(=O)N1CCC2NCC(COc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(O)OC(C)(C)C
• InChI: InChI=1S/C28H44F2N4O5/c1-16(33(8)26(37)39-28(5,6)7)24(35)32-23(27(2,3)4)25(36)34-12-11-21-22(34)17(14-31-21)15-38-18-9-10-19(29)20(30)13-18/h9-10,13,16-17,21-23,26,31,37H,11-12,14-15H2,1-8H3,(H,32,35)
• InChIKey: LOWQOJJUMHXDGL-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide?

The IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide (CID 91183637) is N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide.

What is the SMILES notation for N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide?

The canonical SMILES for N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide is CC(C(=O)NC(C(=O)N1CCC2NCC(COc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(O)OC(C)(C)C.

What is the InChIKey of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide?

The InChIKey is LOWQOJJUMHXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2N4O5/c1-16(33(8)26(37)39-28(5,6)7)24(35)32-23(27(2,3)4)25(36)34-12-11-21-22(34)17(14-31-21)15-38-18-9-10-19(29)20(30)13-18/h9-10,13,16-17,21-23,26,31,37H,11-12,14-15H2,1-8H3,(H,32,35).

What are the key properties of N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide?

N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide has a molecular weight of 554.68 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide is sourced from PubChem (CID 91183637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).