1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

C22H30F3N5O6 — CID 20746975

About 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 20746975) has the molecular formula C22H30F3N5O6 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 20746975
• Molecular Formula: C22H30F3N5O6
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C22H30F3N5O6/c1-11(2)16(18(33)22(23,24)25)28-19(34)13-6-5-8-30(13)20(35)17(12(3)4)26-15(32)10-29-9-7-14(31)27-21(29)36/h7,9,11-13,16-17H,5-6,8,10H2,1-4H3,(H,26,32)(H,28,34)(H,27,31,36)
• InChIKey: MSZCPAVLRYFVIU-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 150.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 20746975) is 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C.

What is the InChIKey of 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is MSZCPAVLRYFVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O6/c1-11(2)16(18(33)22(23,24)25)28-19(34)13-6-5-8-30(13)20(35)17(12(3)4)26-15(32)10-29-9-7-14(31)27-21(29)36/h7,9,11-13,16-17H,5-6,8,10H2,1-4H3,(H,26,32)(H,28,34)(H,27,31,36).

What are the key properties of 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 517.51 g/mol, XLogP of -0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20746975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).