18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid

C35H63N3O12S — CID 159492127

About 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid (PubChem CID 159492127) has the molecular formula C35H63N3O12S and a molecular weight of 749.96 g/mol. Its IUPAC name is 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
• PubChem CID: 159492127
• Molecular Formula: C35H63N3O12S
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.41
• IUPAC Name: 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
• SMILES: CNC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C35H63N3O12S/c1-36-31(40)21-20-29(35(45)46)27-30(39)28-50-25-24-49-23-22-37-32(41)18-16-26-51(47,48)38-33(42)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-34(43)44/h29H,2-28H2,1H3,(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H,45,46)
• InChIKey: DKRXXGJZORANAT-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 231.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid (CID 159492127) is 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid is CNC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?

The InChIKey is DKRXXGJZORANAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N3O12S/c1-36-31(40)21-20-29(35(45)46)27-30(39)28-50-25-24-49-23-22-37-32(41)18-16-26-51(47,48)38-33(42)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-34(43)44/h29H,2-28H2,1H3,(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H,45,46).

What are the key properties of 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid?

18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid has a molecular weight of 749.96 g/mol, XLogP of 3.87, 36 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159492127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).