diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate

C28H49F3N2O8 — CID 143247208

About diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate

diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate (PubChem CID 143247208) has the molecular formula C28H49F3N2O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate
• PubChem CID: 143247208
• Molecular Formula: C28H49F3N2O8
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.34
• IUPAC Name: diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate
• SMILES: CCOC(=O)CC(NCC(C)CC(CC)C(CNC(CC(=O)OCC)C(=O)OCC)C(C)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C28H49F3N2O8/c1-8-20(13-18(6)16-32-22(26(36)40-11-4)14-24(34)38-9-2)21(19(7)28(29,30)31)17-33-23(27(37)41-12-5)15-25(35)39-10-3/h18-23,32-33H,8-17H2,1-7H3
• InChIKey: XEOQGOGHZGGCRX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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 diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate?

The IUPAC name of diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate (CID 143247208) is diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate.

What is the SMILES notation for diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate?

The canonical SMILES for diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate is CCOC(=O)CC(NCC(C)CC(CC)C(CNC(CC(=O)OCC)C(=O)OCC)C(C)C(F)(F)F)C(=O)OCC.

What is the InChIKey of diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate?

The InChIKey is XEOQGOGHZGGCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F3N2O8/c1-8-20(13-18(6)16-32-22(26(36)40-11-4)14-24(34)38-9-2)21(19(7)28(29,30)31)17-33-23(27(37)41-12-5)15-25(35)39-10-3/h18-23,32-33H,8-17H2,1-7H3.

What are the key properties of diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate?

diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate has a molecular weight of 598.70 g/mol, XLogP of 3.80, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate is sourced from PubChem (CID 143247208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).