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

C80H145N7O14 — CID 164801996

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

18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid (PubChem CID 164801996) has the molecular formula C80H145N7O14 and a molecular weight of 1429.07 g/mol. Its IUPAC name is 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 164801996
• Molecular Formula: C80H145N7O14
• Molecular Weight: 1429.07 g/mol
• Exact Mass: 1428.08
• IUPAC Name: 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCCCCCCCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCCCCCCCCCC)C(=O)NC(CCCCCCCCCCCC)C(=O)NCCOCCOCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C80H145N7O14/c1-4-7-10-13-16-19-28-33-38-44-51-67(77(95)81-60-63-101-65-64-100-62-59-71(88)82-66-70(80(98)99)84-73(90)54-47-41-36-31-26-24-22-23-25-27-32-37-42-49-56-76(93)94)85-79(97)69(53-46-40-35-30-21-18-15-12-9-6-3)86-78(96)68(52-45-39-34-29-20-17-14-11-8-5-2)83-72(89)55-48-43-50-61-87-74(91)57-58-75(87)92/h57-58,67-70H,4-56,59-66H2,1-3H3,(H,81,95)(H,82,88)(H,83,89)(H,84,90)(H,85,97)(H,86,96)(H,93,94)(H,98,99)
• InChIKey: AXTGRELASHBTLV-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 305.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 75
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.07
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid (CID 164801996) is 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid.

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

The canonical SMILES for 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid is CCCCCCCCCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCCCCCCCCCC)C(=O)NC(CCCCCCCCCCCC)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-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid?

The InChIKey is AXTGRELASHBTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H145N7O14/c1-4-7-10-13-16-19-28-33-38-44-51-67(77(95)81-60-63-101-65-64-100-62-59-71(88)82-66-70(80(98)99)84-73(90)54-47-41-36-31-26-24-22-23-25-27-32-37-42-49-56-76(93)94)85-79(97)69(53-46-40-35-30-21-18-15-12-9-6-3)86-78(96)68(52-45-39-34-29-20-17-14-11-8-5-2)83-72(89)55-48-43-50-61-87-74(91)57-58-75(87)92/h57-58,67-70H,4-56,59-66H2,1-3H3,(H,81,95)(H,82,88)(H,83,89)(H,84,90)(H,85,97)(H,86,96)(H,93,94)(H,98,99).

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

18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1429.07 g/mol, XLogP of 15.41, 75 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 164801996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).