[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate

C37H64N4O12 — CID 123294458

About [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate

[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate (PubChem CID 123294458) has the molecular formula C37H64N4O12 and a molecular weight of 756.93 g/mol. Its IUPAC name is [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate.

Molecular Properties

• Compound Name: [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate
• PubChem CID: 123294458
• Molecular Formula: C37H64N4O12
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.45
• IUPAC Name: [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate
• SMILES: CCC(CCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)OCC(OC(CO)CC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C37H64N4O12/c1-8-27(23-34(48)51-26-35(53-37(5,6)7)52-28(25-42)24-36(2,3)4)9-10-29(43)38-15-16-39-31(45)14-19-49-21-22-50-20-17-40-30(44)13-18-41-32(46)11-12-33(41)47/h11-12,27-28,35,42H,8-10,13-26H2,1-7H3,(H,38,43)(H,39,45)(H,40,44)
• InChIKey: KKTCCYZRRJTWJX-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 208.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	1.77
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-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate?

The IUPAC name of [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate (CID 123294458) is [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate.

What is the SMILES notation for [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate?

The canonical SMILES for [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate is CCC(CCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)OCC(OC(CO)CC(C)(C)C)OC(C)(C)C.

What is the InChIKey of [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate?

The InChIKey is KKTCCYZRRJTWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N4O12/c1-8-27(23-34(48)51-26-35(53-37(5,6)7)52-28(25-42)24-36(2,3)4)9-10-29(43)38-15-16-39-31(45)14-19-49-21-22-50-20-17-40-30(44)13-18-41-32(46)11-12-33(41)47/h11-12,27-28,35,42H,8-10,13-26H2,1-7H3,(H,38,43)(H,39,45)(H,40,44).

What are the key properties of [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate?

[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate has a molecular weight of 756.93 g/mol, XLogP of 1.77, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate is sourced from PubChem (CID 123294458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).