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

C26H32N2O8 — CID 144995990

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

[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 144995990) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• PubChem CID: 144995990
• Molecular Formula: C26H32N2O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2CCO[C@H](CCc3ccccc3)C[C@H](C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C26H32N2O8/c1-17-15-20(10-9-19-7-5-4-6-8-19)33-14-12-21(26(31)36-17)28-25(30)23-24(35-16-34-18(2)29)22(32-3)11-13-27-23/h4-8,11,13,17,20-21H,9-10,12,14-16H2,1-3H3,(H,28,30)/t17-,20+,21-/m0/s1
• InChIKey: PNPYAJZWYODHJT-WMQCIHAUSA-N
• XLogP: 2.83
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 144995990) is [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

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

The canonical SMILES for [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2CCO[C@H](CCc3ccccc3)C[C@H](C)OC2=O)c1OCOC(C)=O.

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

The InChIKey is PNPYAJZWYODHJT-WMQCIHAUSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-17-15-20(10-9-19-7-5-4-6-8-19)33-14-12-21(26(31)36-17)28-25(30)23-24(35-16-34-18(2)29)22(32-3)11-13-27-23/h4-8,11,13,17,20-21H,9-10,12,14-16H2,1-3H3,(H,28,30)/t17-,20+,21-/m0/s1.

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

[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 500.55 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 144995990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).