[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate

C25H34N2O9 — CID 20636677

About [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate (PubChem CID 20636677) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate.

Molecular Properties

• Compound Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
• PubChem CID: 20636677
• Molecular Formula: C25H34N2O9
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.23
• IUPAC Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
• SMILES: CCCC(=O)Oc1c(C)ccnc1C(=O)NC1COC(=O)C(CC)C(OC(=O)C(C)C)C(C)OC1=O
• InChI: InChI=1S/C25H34N2O9/c1-7-9-18(28)35-20-14(5)10-11-26-19(20)22(29)27-17-12-33-24(31)16(8-2)21(15(6)34-25(17)32)36-23(30)13(3)4/h10-11,13,15-17,21H,7-9,12H2,1-6H3,(H,27,29)
• InChIKey: MLTJVICRFSXWKC-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate?

The IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate (CID 20636677) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate.

What is the SMILES notation for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate?

The canonical SMILES for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate is CCCC(=O)Oc1c(C)ccnc1C(=O)NC1COC(=O)C(CC)C(OC(=O)C(C)C)C(C)OC1=O.

What is the InChIKey of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate?

The InChIKey is MLTJVICRFSXWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O9/c1-7-9-18(28)35-20-14(5)10-11-26-19(20)22(29)27-17-12-33-24(31)16(8-2)21(15(6)34-25(17)32)36-23(30)13(3)4/h10-11,13,15-17,21H,7-9,12H2,1-6H3,(H,27,29).

What are the key properties of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate?

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate has a molecular weight of 506.55 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate is sourced from PubChem (CID 20636677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).