2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

C42H77N3O6 — CID 167418964

About 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 167418964) has the molecular formula C42H77N3O6 and a molecular weight of 720.09 g/mol. Its IUPAC name is 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• PubChem CID: 167418964
• Molecular Formula: C42H77N3O6
• Molecular Weight: 720.09 g/mol
• Exact Mass: 719.58
• IUPAC Name: 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
• SMILES: CCCCCC(C)COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCNc1c(NC)c(=O)c1=O
• InChI: InChI=1S/C42H77N3O6/c1-6-9-18-25-35(4)34-50-37(46)28-20-14-12-16-22-31-45(33-24-30-44-40-39(43-5)41(48)42(40)49)32-23-17-13-15-21-29-38(47)51-36(26-11-8-3)27-19-10-7-2/h35-36,43-44H,6-34H2,1-5H3
• InChIKey: FPMXECLMNYIURW-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.09
LogP ≤ 5	9.55
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 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The IUPAC name of 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 167418964) is 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

What is the SMILES notation for 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The canonical SMILES for 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is CCCCCC(C)COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCNc1c(NC)c(=O)c1=O.

What is the InChIKey of 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

The InChIKey is FPMXECLMNYIURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77N3O6/c1-6-9-18-25-35(4)34-50-37(46)28-20-14-12-16-22-31-45(33-24-30-44-40-39(43-5)41(48)42(40)49)32-23-17-13-15-21-29-38(47)51-36(26-11-8-3)27-19-10-7-2/h35-36,43-44H,6-34H2,1-5H3.

What are the key properties of 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?

2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 720.09 g/mol, XLogP of 9.55, 36 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 167418964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).