(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C23H40F2N4O4 — CID 143012179

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCC2CCCO2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C23H40F2N4O4/c1-13(2)14-9-17(29(12-14)22(32)19(26)23(3,4)5)21(31)28-16(10-18(24)25)20(30)27-11-15-7-6-8-33-15/h13-19H,6-12,26H2,1-5H3,(H,27,30)(H,28,31)/t14?,15?,16-,17-,19+/m0/s1
InChIKeyUTKRBTJBCUOMMA-KPSSQIJQSA-N
MW474.59 g/mol
LogP1.67
Rot. Bonds9

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143012179) has the molecular formula C23H40F2N4O4 and a molecular weight of 474.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143012179
Molecular FormulaC23H40F2N4O4
Molecular Weight474.59 g/mol
Exact Mass474.30
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCC2CCCO2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C23H40F2N4O4/c1-13(2)14-9-17(29(12-14)22(32)19(26)23(3,4)5)21(31)28-16(10-18(24)25)20(30)27-11-15-7-6-8-33-15/h13-19H,6-12,26H2,1-5H3,(H,27,30)(H,28,31)/t14?,15?,16-,17-,19+/m0/s1
InChIKeyUTKRBTJBCUOMMA-KPSSQIJQSA-N
XLogP1.67
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143012179) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCC2CCCO2)N(C(=O)[C@@H](N)C(C)(C)C)C1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is UTKRBTJBCUOMMA-KPSSQIJQSA-N. The full InChI is InChI=1S/C23H40F2N4O4/c1-13(2)14-9-17(29(12-14)22(32)19(26)23(3,4)5)21(31)28-16(10-18(24)25)20(30)27-11-15-7-6-8-33-15/h13-19H,6-12,26H2,1-5H3,(H,27,30)(H,28,31)/t14?,15?,16-,17-,19+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 1.67, 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-(oxolan-2-ylmethylamino)butan-2-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143012179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).