(2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate

C29H51N5O6 — CID 88869653

About (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate (PubChem CID 88869653) has the molecular formula C29H51N5O6 and a molecular weight of 565.76 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate
• PubChem CID: 88869653
• Molecular Formula: C29H51N5O6
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.38
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate
• SMILES: CC(C)(C)CN1CCN2CCN(CC(=O)OC(C)(C)C)CCN(CC1)CC(CCC(=O)ON1C(=O)CCC1=O)C2
• InChI: InChI=1S/C29H51N5O6/c1-28(2,3)22-33-17-15-30-11-13-32(21-27(38)39-29(4,5)6)14-12-31(16-18-33)20-23(19-30)7-10-26(37)40-34-24(35)8-9-25(34)36/h23H,7-22H2,1-6H3
• InChIKey: NLCWHJMWMLNDRP-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 102.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate (CID 88869653) is (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate is CC(C)(C)CN1CCN2CCN(CC(=O)OC(C)(C)C)CCN(CC1)CC(CCC(=O)ON1C(=O)CCC1=O)C2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate?

The InChIKey is NLCWHJMWMLNDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N5O6/c1-28(2,3)22-33-17-15-30-11-13-32(21-27(38)39-29(4,5)6)14-12-31(16-18-33)20-23(19-30)7-10-26(37)40-34-24(35)8-9-25(34)36/h23H,7-22H2,1-6H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate has a molecular weight of 565.76 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-14-yl]propanoate is sourced from PubChem (CID 88869653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).