20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

C47H84N6O16 — CID 90980651

About 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 90980651) has the molecular formula C47H84N6O16 and a molecular weight of 989.21 g/mol. Its IUPAC name is 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 90980651
• Molecular Formula: C47H84N6O16
• Molecular Weight: 989.21 g/mol
• Exact Mass: 988.59
• IUPAC Name: 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: CC(CC(=O)O)C(=O)NCCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C47H84N6O16/c1-37(34-45(61)62)46(63)52-23-22-40(55)48-24-25-49-42(57)35-68-32-31-67-29-27-51-43(58)36-69-33-30-66-28-26-50-39(54)21-20-38(47(64)65)53-41(56)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-44(59)60/h37-38H,2-36H2,1H3,(H,48,55)(H,49,57)(H,50,54)(H,51,58)(H,52,63)(H,53,56)(H,59,60)(H,61,62)(H,64,65)
• InChIKey: ZGTYVWXFPOJEDU-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 323.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.21
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 90980651) is 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is CC(CC(=O)O)C(=O)NCCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is ZGTYVWXFPOJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H84N6O16/c1-37(34-45(61)62)46(63)52-23-22-40(55)48-24-25-49-42(57)35-68-32-31-67-29-27-51-43(58)36-69-33-30-66-28-26-50-39(54)21-20-38(47(64)65)53-41(56)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-44(59)60/h37-38H,2-36H2,1H3,(H,48,55)(H,49,57)(H,50,54)(H,51,58)(H,52,63)(H,53,56)(H,59,60)(H,61,62)(H,64,65).

What are the key properties of 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 989.21 g/mol, XLogP of 2.59, 49 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-[(3-carboxy-2-methylpropanoyl)amino]propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 90980651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).