[2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate

C32H44N2O9 — CID 118652497

About [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate

[2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate (PubChem CID 118652497) has the molecular formula C32H44N2O9 and a molecular weight of 600.71 g/mol. Its IUPAC name is [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
• PubChem CID: 118652497
• Molecular Formula: C32H44N2O9
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.30
• IUPAC Name: [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
• SMILES: CCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(=O)COCC)CCO[C@@H]1CCc1ccccc1
• InChI: InChI=1S/C32H44N2O9/c1-5-7-13-24-22(3)43-32(37)25(17-19-40-26(24)15-14-23-11-9-8-10-12-23)34-31(36)29-30(27(38-4)16-18-33-29)42-21-41-28(35)20-39-6-2/h8-12,16,18,22,24-26H,5-7,13-15,17,19-21H2,1-4H3,(H,34,36)/t22-,24-,25-,26+/m0/s1
• InChIKey: XBUULMKCLUZXLK-ZCLKUGBOSA-N
• XLogP: 4.26
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

The IUPAC name of [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate (CID 118652497) is [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate.

What is the SMILES notation for [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

The canonical SMILES for [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate is CCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(=O)COCC)CCO[C@@H]1CCc1ccccc1.

What is the InChIKey of [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

The InChIKey is XBUULMKCLUZXLK-ZCLKUGBOSA-N. The full InChI is InChI=1S/C32H44N2O9/c1-5-7-13-24-22(3)43-32(37)25(17-19-40-26(24)15-14-23-11-9-8-10-12-23)34-31(36)29-30(27(38-4)16-18-33-29)42-21-41-28(35)20-39-6-2/h8-12,16,18,22,24-26H,5-7,13-15,17,19-21H2,1-4H3,(H,34,36)/t22-,24-,25-,26+/m0/s1.

What are the key properties of [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

[2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate has a molecular weight of 600.71 g/mol, XLogP of 4.26, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate is sourced from PubChem (CID 118652497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).