8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid

C40H72N2O11 — CID 157167737

About 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid

8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid (PubChem CID 157167737) has the molecular formula C40H72N2O11 and a molecular weight of 757.02 g/mol. Its IUPAC name is 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid.

Molecular Properties

• Compound Name: 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
• PubChem CID: 157167737
• Molecular Formula: C40H72N2O11
• Molecular Weight: 757.02 g/mol
• Exact Mass: 756.51
• IUPAC Name: 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
• SMILES: CC(=O)CCCCCCCCC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O
• InChI: InChI=1S/C40H72N2O11/c1-34(43)19-13-7-3-4-8-14-20-35(44)23-28-51-31-40(2,32-52-29-24-36(45)41-26-17-11-5-9-15-21-38(47)48)33-53-30-25-37(46)42-27-18-12-6-10-16-22-39(49)50/h3-33H2,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)
• InChIKey: DSFXAIZQGRKXSF-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 194.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid?

The IUPAC name of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid (CID 157167737) is 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid.

What is the SMILES notation for 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid?

The canonical SMILES for 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid is CC(=O)CCCCCCCCC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O.

What is the InChIKey of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid?

The InChIKey is DSFXAIZQGRKXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O11/c1-34(43)19-13-7-3-4-8-14-20-35(44)23-28-51-31-40(2,32-52-29-24-36(45)41-26-17-11-5-9-15-21-38(47)48)33-53-30-25-37(46)42-27-18-12-6-10-16-22-39(49)50/h3-33H2,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50).

What are the key properties of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid?

8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid has a molecular weight of 757.02 g/mol, XLogP of 6.57, 40 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid is sourced from PubChem (CID 157167737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).