8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid

C40H73N3O6 — CID 174317242

About 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid (PubChem CID 174317242) has the molecular formula C40H73N3O6 and a molecular weight of 692.04 g/mol. Its IUPAC name is 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid.

Molecular Properties

• Compound Name: 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid
• PubChem CID: 174317242
• Molecular Formula: C40H73N3O6
• Molecular Weight: 692.04 g/mol
• Exact Mass: 691.55
• IUPAC Name: 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C40H73N3O6/c1-4-6-8-10-14-20-26-34(27-21-15-11-9-7-5-2)49-36(46)29-23-17-13-19-25-32-43(31-24-18-12-16-22-28-35(44)45)33-30-42-38-37(41-3)39(47)40(38)48/h34,41-42H,4-33H2,1-3H3,(H,44,45)
• InChIKey: HYLRGLRZBZVOKD-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.04
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid?

The IUPAC name of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid (CID 174317242) is 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid.

What is the SMILES notation for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid?

The canonical SMILES for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCNc1c(NC)c(=O)c1=O.

What is the InChIKey of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid?

The InChIKey is HYLRGLRZBZVOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N3O6/c1-4-6-8-10-14-20-26-34(27-21-15-11-9-7-5-2)49-36(46)29-23-17-13-19-25-32-43(31-24-18-12-16-22-28-35(44)45)33-30-42-38-37(41-3)39(47)40(38)48/h34,41-42H,4-33H2,1-3H3,(H,44,45).

What are the key properties of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid?

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid has a molecular weight of 692.04 g/mol, XLogP of 9.22, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]amino]octanoic acid is sourced from PubChem (CID 174317242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).