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

C20H28F3N3O6 — CID 144997519

IUPAC(diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
SMILESCC(=O)N(OC(=O)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(C)C)C(C)=O
InChIInChI=1S/C20H28F3N3O6/c1-12(2)18(19(31)32-26(13(3)27)14(4)28)24-15(20(21,22)23)8-6-5-7-11-25-16(29)9-10-17(25)30/h9-10,12,15,18,24H,5-8,11H2,1-4H3
InChIKeyUGDRWSZGCCZXSR-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.87
Rot. Bonds10

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

(diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate (PubChem CID 144997519) has the molecular formula C20H28F3N3O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
PubChem CID144997519
Molecular FormulaC20H28F3N3O6
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Name(diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
SMILESCC(=O)N(OC(=O)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(C)C)C(C)=O
InChIInChI=1S/C20H28F3N3O6/c1-12(2)18(19(31)32-26(13(3)27)14(4)28)24-15(20(21,22)23)8-6-5-7-11-25-16(29)9-10-17(25)30/h9-10,12,15,18,24H,5-8,11H2,1-4H3
InChIKeyUGDRWSZGCCZXSR-UHFFFAOYSA-N
XLogP1.87
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The IUPAC name of (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate (CID 144997519) is (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate is CC(=O)N(OC(=O)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(C)C)C(C)=O.
What is the InChIKey of (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
The InChIKey is UGDRWSZGCCZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O6/c1-12(2)18(19(31)32-26(13(3)27)14(4)28)24-15(20(21,22)23)8-6-5-7-11-25-16(29)9-10-17(25)30/h9-10,12,15,18,24H,5-8,11H2,1-4H3.
What are the key properties of (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate?
(diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate has a molecular weight of 463.45 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (diacetylamino) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 144997519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).