[(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C26H26FN5O7 — CID 46190511

About [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190511) has the molecular formula C26H26FN5O7 and a molecular weight of 539.52 g/mol. Its IUPAC name is [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 46190511
• Molecular Formula: C26H26FN5O7
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.18
• IUPAC Name: [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
• InChI: InChI=1S/C26H26FN5O7/c1-25(2,3)23(35)38-12-32-22(34)26(30-24(32)36,17-9-14-15(39-17)7-8-18(28)29-14)11-31-10-13-5-6-16(37-4)20(27)19(13)21(31)33/h5-9H,10-12H2,1-4H3,(H2,28,29)(H,30,36)/t26-/m0/s1
• InChIKey: LRDCPEIBTCMQAH-SANMLTNESA-N
• XLogP: 2.51
• TPSA: 157.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190511) is [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.

What is the InChIKey of [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is LRDCPEIBTCMQAH-SANMLTNESA-N. The full InChI is InChI=1S/C26H26FN5O7/c1-25(2,3)23(35)38-12-32-22(34)26(30-24(32)36,17-9-14-15(39-17)7-8-18(28)29-14)11-31-10-13-5-6-16(37-4)20(27)19(13)21(31)33/h5-9H,10-12H2,1-4H3,(H2,28,29)(H,30,36)/t26-/m0/s1.

What are the key properties of [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?

[(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 539.52 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-(5-aminofuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).