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

C43H77N3O7 — CID 170754908

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

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid (PubChem CID 170754908) has the molecular formula C43H77N3O7 and a molecular weight of 748.10 g/mol. Its IUPAC name is 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid.

Molecular Properties

• Compound Name: 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
• PubChem CID: 170754908
• Molecular Formula: C43H77N3O7
• Molecular Weight: 748.10 g/mol
• Exact Mass: 747.58
• IUPAC Name: 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCNc1c(NC2COC2)c(=O)c1=O
• InChI: InChI=1S/C43H77N3O7/c1-3-5-7-9-13-19-26-37(27-20-14-10-8-6-4-2)53-39(49)29-22-16-12-18-24-32-46(31-23-17-11-15-21-28-38(47)48)33-25-30-44-40-41(43(51)42(40)50)45-36-34-52-35-36/h36-37,44-45H,3-35H2,1-2H3,(H,47,48)
• InChIKey: KFNRKGSZSWBYFT-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.10
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
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 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid?

The IUPAC name of 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid (CID 170754908) is 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid.

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

The canonical SMILES for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCNc1c(NC2COC2)c(=O)c1=O.

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

The InChIKey is KFNRKGSZSWBYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77N3O7/c1-3-5-7-9-13-19-26-37(27-20-14-10-8-6-4-2)53-39(49)29-22-16-12-18-24-32-46(31-23-17-11-15-21-28-38(47)48)33-25-30-44-40-41(43(51)42(40)50)45-36-34-52-35-36/h36-37,44-45H,3-35H2,1-2H3,(H,47,48).

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

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid has a molecular weight of 748.10 g/mol, XLogP of 9.38, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(oxetan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoic acid is sourced from PubChem (CID 170754908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).