undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate

C39H71N3O6 — CID 146447838

About undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate

undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate (PubChem CID 146447838) has the molecular formula C39H71N3O6 and a molecular weight of 678.01 g/mol. Its IUPAC name is undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
• PubChem CID: 146447838
• Molecular Formula: C39H71N3O6
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.53
• IUPAC Name: undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
• SMILES: CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(C)(C)C)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C39H71N3O6/c1-7-9-10-11-14-19-25-32(8-2)47-33(43)26-20-15-12-17-22-29-42(31-24-28-41-36-35(40-6)37(45)38(36)46)30-23-18-13-16-21-27-34(44)48-39(3,4)5/h32,40-41H,7-31H2,1-6H3
• InChIKey: BWOXCLZJROCGLE-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

The IUPAC name of undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate (CID 146447838) is undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate.

What is the SMILES notation for undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

The canonical SMILES for undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(C)(C)C)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

The InChIKey is BWOXCLZJROCGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N3O6/c1-7-9-10-11-14-19-25-32(8-2)47-33(43)26-20-15-12-17-22-29-42(31-24-28-41-36-35(40-6)37(45)38(36)46)30-23-18-13-16-21-27-34(44)48-39(3,4)5/h32,40-41H,7-31H2,1-6H3.

What are the key properties of undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate?

undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate has a molecular weight of 678.01 g/mol, XLogP of 8.52, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 146447838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).