(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide

C22H33F2N5O3 — CID 70336999

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70336999) has the molecular formula C22H33F2N5O3 and a molecular weight of 453.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70336999
• Molecular Formula: C22H33F2N5O3
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.26
• IUPAC Name: (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C22H33F2N5O3/c1-22(2,3)18(25)21(32)29-12-4-5-16(29)20(31)28-15(13-17(23)24)19(30)27-11-8-14-6-9-26-10-7-14/h6-7,9-10,15-18H,4-5,8,11-13,25H2,1-3H3,(H,27,30)(H,28,31)/t15-,16-,18+/m0/s1
• InChIKey: UTYSLQDARXXCAD-XYJFISCASA-N
• XLogP: 1.24
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide (CID 70336999) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccncc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UTYSLQDARXXCAD-XYJFISCASA-N. The full InChI is InChI=1S/C22H33F2N5O3/c1-22(2,3)18(25)21(32)29-12-4-5-16(29)20(31)28-15(13-17(23)24)19(30)27-11-8-14-6-9-26-10-7-14/h6-7,9-10,15-18H,4-5,8,11-13,25H2,1-3H3,(H,27,30)(H,28,31)/t15-,16-,18+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(2-pyridin-4-ylethylamino)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70336999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).