18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid

C54H97N5O12 — CID 167145569

About 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid (PubChem CID 167145569) has the molecular formula C54H97N5O12 and a molecular weight of 1008.39 g/mol. Its IUPAC name is 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 167145569
• Molecular Formula: C54H97N5O12
• Molecular Weight: 1008.39 g/mol
• Exact Mass: 1007.71
• IUPAC Name: 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCCCCCCCCCCC(NC(=O)CCCCCN1C(=O)CC(CC)C1=O)C(=O)NCCOCCOCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C54H97N5O12/c1-3-5-6-7-8-9-16-19-22-26-31-45(57-48(61)33-28-25-30-37-59-50(63)42-44(4-2)53(59)67)52(66)55-36-39-71-41-40-70-38-35-47(60)56-43-46(54(68)69)58-49(62)32-27-23-20-17-14-12-10-11-13-15-18-21-24-29-34-51(64)65/h44-46H,3-43H2,1-2H3,(H,55,66)(H,56,60)(H,57,61)(H,58,62)(H,64,65)(H,68,69)
• InChIKey: WPPJSDLSOWNWHO-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 246.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.39
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid (CID 167145569) is 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid is CCCCCCCCCCCCC(NC(=O)CCCCCN1C(=O)CC(CC)C1=O)C(=O)NCCOCCOCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid?

The InChIKey is WPPJSDLSOWNWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H97N5O12/c1-3-5-6-7-8-9-16-19-22-26-31-45(57-48(61)33-28-25-30-37-59-50(63)42-44(4-2)53(59)67)52(66)55-36-39-71-41-40-70-38-35-47(60)56-43-46(54(68)69)58-49(62)32-27-23-20-17-14-12-10-11-13-15-18-21-24-29-34-51(64)65/h44-46H,3-43H2,1-2H3,(H,55,66)(H,56,60)(H,57,61)(H,58,62)(H,64,65)(H,68,69).

What are the key properties of 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid?

18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1008.39 g/mol, XLogP of 8.68, 50 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-2-[3-[2-[2-[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 167145569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).