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

C18H27F6N3O4 — CID 11798296

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

(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 11798296) has the molecular formula C18H27F6N3O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 11798296
• Molecular Formula: C18H27F6N3O4
• Molecular Weight: 463.42 g/mol
• Exact Mass: 463.19
• IUPAC Name: (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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/C18H27F6N3O4/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/h8-13,28H,5-7H2,1-4H3,(H,25,29)(H,26,31)/t10-,11?,12-,13?/m0/s1
• InChIKey: UUZLSRDONXODEK-QCXCNERSSA-N
• XLogP: 1.74
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.42
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
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-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide (CID 11798296) is (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is UUZLSRDONXODEK-QCXCNERSSA-N. The full InChI is InChI=1S/C18H27F6N3O4/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/h8-13,28H,5-7H2,1-4H3,(H,25,29)(H,26,31)/t10-,11?,12-,13?/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-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 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-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11798296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).