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

C29H42N2O9 — CID 20636652

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

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate (PubChem CID 20636652) has the molecular formula C29H42N2O9 and a molecular weight of 562.66 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] 2-ethylhexanoate.

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] 2-ethylhexanoate
• PubChem CID: 20636652
• Molecular Formula: C29H42N2O9
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate
• SMILES: CCCCC(CC)C(=O)Oc1c(C)ccnc1C(=O)NC1COC(=O)C(CC)C(OC(=O)C(C)C)C(C)OC1=O
• InChI: InChI=1S/C29H42N2O9/c1-8-11-12-19(9-2)27(34)39-23-17(6)13-14-30-22(23)25(32)31-21-15-37-28(35)20(10-3)24(18(7)38-29(21)36)40-26(33)16(4)5/h13-14,16,18-21,24H,8-12,15H2,1-7H3,(H,31,32)
• InChIKey: USJYYQXLWMDWHC-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	3.69
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] 2-ethylhexanoate?

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] 2-ethylhexanoate (CID 20636652) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate.

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] 2-ethylhexanoate?

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] 2-ethylhexanoate is CCCCC(CC)C(=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] 2-ethylhexanoate?

The InChIKey is USJYYQXLWMDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O9/c1-8-11-12-19(9-2)27(34)39-23-17(6)13-14-30-22(23)25(32)31-21-15-37-28(35)20(10-3)24(18(7)38-29(21)36)40-26(33)16(4)5/h13-14,16,18-21,24H,8-12,15H2,1-7H3,(H,31,32).

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] 2-ethylhexanoate?

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate has a molecular weight of 562.66 g/mol, XLogP of 3.69, 11 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] 2-ethylhexanoate is sourced from PubChem (CID 20636652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).