(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

C18H25F6N3O4 — CID 10790173

About (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 10790173) has the molecular formula C18H25F6N3O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 10790173
• Molecular Formula: C18H25F6N3O4
• Molecular Weight: 461.40 g/mol
• Exact Mass: 461.17
• IUPAC Name: (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C18H25F6N3O4/c1-8(2)11(13(28)17(19,20)21)25-14(29)10-6-5-7-27(10)15(30)12(9(3)4)26-16(31)18(22,23)24/h8-12H,5-7H2,1-4H3,(H,25,29)(H,26,31)/t10-,11?,12-/m0/s1
• InChIKey: UYZXINSUZYMOKA-PRWSFJOGSA-N
• XLogP: 1.95
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 10790173) is (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)C(F)(F)F.

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

The InChIKey is UYZXINSUZYMOKA-PRWSFJOGSA-N. The full InChI is InChI=1S/C18H25F6N3O4/c1-8(2)11(13(28)17(19,20)21)25-14(29)10-6-5-7-27(10)15(30)12(9(3)4)26-16(31)18(22,23)24/h8-12H,5-7H2,1-4H3,(H,25,29)(H,26,31)/t10-,11?,12-/m0/s1.

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

(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10790173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).