[2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate

C30H50N4O12 — CID 139375802

About [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate

[2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate (PubChem CID 139375802) has the molecular formula C30H50N4O12 and a molecular weight of 658.75 g/mol. Its IUPAC name is [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
• PubChem CID: 139375802
• Molecular Formula: C30H50N4O12
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.34
• IUPAC Name: [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
• SMILES: CC(CO)OC(COC(=O)CCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(C)(C)C
• InChI: InChI=1S/C30H50N4O12/c1-22(20-35)45-29(46-30(2,3)4)21-44-28(41)7-5-6-23(36)31-12-13-32-25(38)11-16-42-18-19-43-17-14-33-24(37)10-15-34-26(39)8-9-27(34)40/h8-9,22,29,35H,5-7,10-21H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)
• InChIKey: ZSHUACZOIRPIGX-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 208.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate?

The IUPAC name of [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate (CID 139375802) is [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate.

What is the SMILES notation for [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate?

The canonical SMILES for [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate is CC(CO)OC(COC(=O)CCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(C)(C)C.

What is the InChIKey of [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate?

The InChIKey is ZSHUACZOIRPIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O12/c1-22(20-35)45-29(46-30(2,3)4)21-44-28(41)7-5-6-23(36)31-12-13-32-25(38)11-16-42-18-19-43-17-14-33-24(37)10-15-34-26(39)8-9-27(34)40/h8-9,22,29,35H,5-7,10-21H2,1-4H3,(H,31,36)(H,32,38)(H,33,37).

What are the key properties of [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate?

[2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate has a molecular weight of 658.75 g/mol, XLogP of -0.67, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 139375802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).