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

C31H38N2O9 — CID 20636672

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

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate (PubChem CID 20636672) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 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] 4-propylbenzoate.

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] 4-propylbenzoate
• PubChem CID: 20636672
• Molecular Formula: C31H38N2O9
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.26
• IUPAC Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate
• SMILES: CCCc1ccc(C(=O)Oc2c(C)ccnc2C(=O)NC2COC(=O)C(CC)C(OC(=O)C(C)C)C(C)OC2=O)cc1
• InChI: InChI=1S/C31H38N2O9/c1-7-9-20-10-12-21(13-11-20)29(36)41-25-18(5)14-15-32-24(25)27(34)33-23-16-39-30(37)22(8-2)26(19(6)40-31(23)38)42-28(35)17(3)4/h10-15,17,19,22-23,26H,7-9,16H2,1-6H3,(H,33,34)
• InChIKey: KZVMVIBUBSQWMO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	3.74
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] 4-propylbenzoate?

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] 4-propylbenzoate (CID 20636672) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate.

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] 4-propylbenzoate?

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] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2c(C)ccnc2C(=O)NC2COC(=O)C(CC)C(OC(=O)C(C)C)C(C)OC2=O)cc1.

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] 4-propylbenzoate?

The InChIKey is KZVMVIBUBSQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-7-9-20-10-12-21(13-11-20)29(36)41-25-18(5)14-15-32-24(25)27(34)33-23-16-39-30(37)22(8-2)26(19(6)40-31(23)38)42-28(35)17(3)4/h10-15,17,19,22-23,26H,7-9,16H2,1-6H3,(H,33,34).

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] 4-propylbenzoate?

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate has a molecular weight of 582.65 g/mol, XLogP of 3.74, 9 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] 4-propylbenzoate is sourced from PubChem (CID 20636672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).