1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C20H31F3N4O4 — CID 70331356

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C20H31F3N4O4/c1-5-10-25-17(30)14(28)12(8-9-20(21,22)23)26-16(29)13-7-6-11-27(13)18(31)15(24)19(2,3)4/h5,12-13,15H,1,6-11,24H2,2-4H3,(H,25,30)(H,26,29)
InChIKeyFOXSWDFZBUBCKU-UHFFFAOYSA-N
MW448.49 g/mol
LogP1.05
Rot. Bonds9

About 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70331356) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70331356
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C20H31F3N4O4/c1-5-10-25-17(30)14(28)12(8-9-20(21,22)23)26-16(29)13-7-6-11-27(13)18(31)15(24)19(2,3)4/h5,12-13,15H,1,6-11,24H2,2-4H3,(H,25,30)(H,26,29)
InChIKeyFOXSWDFZBUBCKU-UHFFFAOYSA-N
XLogP1.05
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70331356) is 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(N)C(C)(C)C.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is FOXSWDFZBUBCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O4/c1-5-10-25-17(30)14(28)12(8-9-20(21,22)23)26-16(29)13-7-6-11-27(13)18(31)15(24)19(2,3)4/h5,12-13,15H,1,6-11,24H2,2-4H3,(H,25,30)(H,26,29).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70331356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).