8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid

C165H299N9O48 — CID 161131296

About 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid

8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid (PubChem CID 161131296) has the molecular formula C165H299N9O48 and a molecular weight of 3177.22 g/mol. Its IUPAC name is 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid.

Molecular Properties

• Compound Name: 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
• PubChem CID: 161131296
• Molecular Formula: C165H299N9O48
• Molecular Weight: 3177.22 g/mol
• Exact Mass: 3175.12
• IUPAC Name: 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
• SMILES: CC(=O)CCCCCCCCC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O.CC(=O)CCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O.CC(=O)CCCCCCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCCOCCC(=O)CCCOCCOCCOCCC(=O)NCCCCCCCC(=O)O.CCC(COCCC(=O)CCCCCCCCC(C)=O)(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O
• InChI: InChI=1S/C45H83N3O15.C41H74N2O11.C40H72N2O11.C39H70N2O11/c1-40(49)14-8-4-2-6-10-21-46-42(51)20-30-60-34-38-63-39-35-61-31-23-48-44(53)18-28-57-26-13-25-56-27-17-41(50)15-12-24-58-32-36-62-37-33-59-29-19-43(52)47-22-11-7-3-5-9-16-45(54)55;1-3-41(32-52-29-24-36(45)21-15-9-5-4-8-14-20-35(2)44,33-53-30-25-37(46)42-27-18-12-6-10-16-22-39(48)49)34-54-31-26-38(47)43-28-19-13-7-11-17-23-40(50)51;1-34(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;1-33(42)18-12-6-2-3-7-13-19-35(43)22-27-50-30-34(31-51-28-23-36(44)40-25-16-10-4-8-14-20-38(46)47)32-52-29-24-37(45)41-26-17-11-5-9-15-21-39(48)49/h2-39H2,1H3,(H,46,51)(H,47,52)(H,48,53)(H,54,55);3-34H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H,50,51);3-33H2,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50);34H,2-32H2,1H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49)
• InChIKey: UMFLRFARCMDGBX-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 816.47 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 41
• Rotatable Bonds: 172
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3177.22
LogP ≤ 5	23.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	41

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]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid?

The IUPAC name of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid (CID 161131296) is 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid.

What is the SMILES notation for 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid?

The canonical SMILES for 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid is CC(=O)CCCCCCCCC(=O)CCOCC(C)(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O.CC(=O)CCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O.CC(=O)CCCCCCCNC(=O)CCOCCOCCOCCNC(=O)CCOCCCOCCC(=O)CCCOCCOCCOCCC(=O)NCCCCCCCC(=O)O.CCC(COCCC(=O)CCCCCCCCC(C)=O)(COCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)O.

What is the InChIKey of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid?

The InChIKey is UMFLRFARCMDGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83N3O15.C41H74N2O11.C40H72N2O11.C39H70N2O11/c1-40(49)14-8-4-2-6-10-21-46-42(51)20-30-60-34-38-63-39-35-61-31-23-48-44(53)18-28-57-26-13-25-56-27-17-41(50)15-12-24-58-32-36-62-37-33-59-29-19-43(52)47-22-11-7-3-5-9-16-45(54)55;1-3-41(32-52-29-24-36(45)21-15-9-5-4-8-14-20-35(2)44,33-53-30-25-37(46)42-27-18-12-6-10-16-22-39(48)49)34-54-31-26-38(47)43-28-19-13-7-11-17-23-40(50)51;1-34(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;1-33(42)18-12-6-2-3-7-13-19-35(43)22-27-50-30-34(31-51-28-23-36(44)40-25-16-10-4-8-14-20-38(46)47)32-52-29-24-37(45)41-26-17-11-5-9-15-21-39(48)49/h2-39H2,1H3,(H,46,51)(H,47,52)(H,48,53)(H,54,55);3-34H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H,50,51);3-33H2,1-2H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50);34H,2-32H2,1H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49).

What are the key properties of 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid?

8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid has a molecular weight of 3177.22 g/mol, XLogP of 23.85, 172 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;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)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid is sourced from PubChem (CID 161131296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).