4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C26H49N3O6 — CID 121300665

About 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 121300665) has the molecular formula C26H49N3O6 and a molecular weight of 499.69 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 121300665
• Molecular Formula: C26H49N3O6
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.36
• IUPAC Name: 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: CC(C)(C)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H49N3O6/c1-24(2,3)19-28-13-12-27(18-22(32)34-25(4,5)6)14-16-29(17-15-28)20(10-11-21(30)31)23(33)35-26(7,8)9/h20H,10-19H2,1-9H3,(H,30,31)
• InChIKey: IPOJBANMHLFOLY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 121300665) is 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is IPOJBANMHLFOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O6/c1-24(2,3)19-28-13-12-27(18-22(32)34-25(4,5)6)14-16-29(17-15-28)20(10-11-21(30)31)23(33)35-26(7,8)9/h20H,10-19H2,1-9H3,(H,30,31).

What are the key properties of 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 499.69 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 121300665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).