[2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

C28H36N2O8 — CID 144995814

About [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 144995814) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 144995814
• Molecular Formula: C28H36N2O8
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C28H36N2O8/c1-17(2)27(32)37-16-36-25-23(34-5)11-12-29-24(25)26(31)30-22-15-35-14-21(13-20-9-7-6-8-10-20)18(3)19(4)38-28(22)33/h6-12,17-19,21-22H,13-16H2,1-5H3,(H,30,31)/t18-,19-,21-,22-/m0/s1
• InChIKey: RXEDKDYEMHTDQK-LGGPRVQUSA-N
• XLogP: 3.18
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	3.18
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 [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 144995814) is [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is RXEDKDYEMHTDQK-LGGPRVQUSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-17(2)27(32)37-16-36-25-23(34-5)11-12-29-24(25)26(31)30-22-15-35-14-21(13-20-9-7-6-8-10-20)18(3)19(4)38-28(22)33/h6-12,17-19,21-22H,13-16H2,1-5H3,(H,30,31)/t18-,19-,21-,22-/m0/s1.

What are the key properties of [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 528.60 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 144995814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).