(2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate

C20H26F3N3O6 — CID 130252177

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H26F3N3O6/c1-12(2)18(19(31)32-26-16(29)9-10-17(26)30)24-13(20(21,22)23)6-4-3-5-11-25-14(27)7-8-15(25)28/h7-8,12-13,18,24H,3-6,9-11H2,1-2H3
InChIKeyVDOTWAHSNFHMDM-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.62
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate (PubChem CID 130252177) has the molecular formula C20H26F3N3O6 and a molecular weight of 461.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
PubChem CID130252177
Molecular FormulaC20H26F3N3O6
Molecular Weight461.44 g/mol
Exact Mass461.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H26F3N3O6/c1-12(2)18(19(31)32-26-16(29)9-10-17(26)30)24-13(20(21,22)23)6-4-3-5-11-25-14(27)7-8-15(25)28/h7-8,12-13,18,24H,3-6,9-11H2,1-2H3
InChIKeyVDOTWAHSNFHMDM-UHFFFAOYSA-N
XLogP1.62
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate (CID 130252177) is (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate is CC(C)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The InChIKey is VDOTWAHSNFHMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O6/c1-12(2)18(19(31)32-26-16(29)9-10-17(26)30)24-13(20(21,22)23)6-4-3-5-11-25-14(27)7-8-15(25)28/h7-8,12-13,18,24H,3-6,9-11H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate has a molecular weight of 461.44 g/mol, XLogP of 1.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 130252177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).