2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C54H90N4O20 — CID 159794454

About 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 159794454) has the molecular formula C54H90N4O20 and a molecular weight of 1115.32 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 159794454
• Molecular Formula: C54H90N4O20
• Molecular Weight: 1115.32 g/mol
• Exact Mass: 1114.61
• IUPAC Name: 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)CCCOCCOCCOCCOCCC(=O)CC(C(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)O)c1ccc(O)cc1
• InChI: InChI=1S/C54H90N4O20/c1-40(59)57-45(11-8-9-21-56-52(68)78-54(5,6)7)47(62)12-10-23-69-27-31-73-35-36-74-32-28-70-24-19-43(61)39-44(41-13-15-42(60)16-14-41)50(65)55-22-26-72-30-34-76-38-37-75-33-29-71-25-20-48(63)58-46(51(66)67)17-18-49(64)77-53(2,3)4/h13-16,44-46,60H,8-12,17-39H2,1-7H3,(H,55,65)(H,56,68)(H,57,59)(H,58,63)(H,66,67)
• InChIKey: LBVRLOZSRKTKHY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 317.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.32
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 159794454) is 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)CCCOCCOCCOCCOCCC(=O)CC(C(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)O)c1ccc(O)cc1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is LBVRLOZSRKTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90N4O20/c1-40(59)57-45(11-8-9-21-56-52(68)78-54(5,6)7)47(62)12-10-23-69-27-31-73-35-36-74-32-28-70-24-19-43(61)39-44(41-13-15-42(60)16-14-41)50(65)55-22-26-72-30-34-76-38-37-75-33-29-71-25-20-48(63)58-46(51(66)67)17-18-49(64)77-53(2,3)4/h13-16,44-46,60H,8-12,17-39H2,1-7H3,(H,55,65)(H,56,68)(H,57,59)(H,58,63)(H,66,67).

What are the key properties of 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 1115.32 g/mol, XLogP of 3.70, 47 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[6-[2-[2-[2-[5-acetamido-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]-2-(4-hydroxyphenyl)-4-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 159794454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).