[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate

C25H36N2O10 — CID 144877322

About [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate

[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate (PubChem CID 144877322) has the molecular formula C25H36N2O10 and a molecular weight of 524.57 g/mol. Its IUPAC name is [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
• PubChem CID: 144877322
• Molecular Formula: C25H36N2O10
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.24
• IUPAC Name: [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
• SMILES: CCOCC(=O)OCOc1c(OC)ccnc1C(=O)N[C@H]1CCC[C@H](OC(=O)C(C)C)C[C@H](C)OC1=O
• InChI: InChI=1S/C25H36N2O10/c1-6-33-13-20(28)34-14-35-22-19(32-5)10-11-26-21(22)23(29)27-18-9-7-8-17(37-24(30)15(2)3)12-16(4)36-25(18)31/h10-11,15-18H,6-9,12-14H2,1-5H3,(H,27,29)/t16-,17-,18-/m0/s1
• InChIKey: BDUKVQNCXDWHCO-BZSNNMDCSA-N
• XLogP: 2.18
• TPSA: 148.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate?

The IUPAC name of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate (CID 144877322) is [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate is CCOCC(=O)OCOc1c(OC)ccnc1C(=O)N[C@H]1CCC[C@H](OC(=O)C(C)C)C[C@H](C)OC1=O.

What is the InChIKey of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate?

The InChIKey is BDUKVQNCXDWHCO-BZSNNMDCSA-N. The full InChI is InChI=1S/C25H36N2O10/c1-6-33-13-20(28)34-14-35-22-19(32-5)10-11-26-21(22)23(29)27-18-9-7-8-17(37-24(30)15(2)3)12-16(4)36-25(18)31/h10-11,15-18H,6-9,12-14H2,1-5H3,(H,27,29)/t16-,17-,18-/m0/s1.

What are the key properties of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate?

[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate has a molecular weight of 524.57 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 144877322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).