(2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C33H62F2N6O8S2 — CID 153229244

About (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 153229244) has the molecular formula C33H62F2N6O8S2 and a molecular weight of 773.02 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 153229244
• Molecular Formula: C33H62F2N6O8S2
• Molecular Weight: 773.02 g/mol
• Exact Mass: 772.40
• IUPAC Name: (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C33H62F2N6O8S2/c1-20(2)21-14-16-41(25(21)28(43)37-22(18-24(34)35)27(42)36-15-17-51(48,49)33(9,10)11)29(44)26(32(6,7)8)39-30(45)38-23(31(3,4)5)19-40(12)50(13,46)47/h20-26H,14-19H2,1-13H3,(H,36,42)(H,37,43)(H2,38,39,45)/t21-,22+,23-,25+,26-/m1/s1
• InChIKey: WPFHGTSBMVPDQN-XPFUAVQFSA-N
• XLogP: 2.35
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.02
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 153229244) is (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCS(=O)(=O)C(C)(C)C.

What is the InChIKey of (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is WPFHGTSBMVPDQN-XPFUAVQFSA-N. The full InChI is InChI=1S/C33H62F2N6O8S2/c1-20(2)21-14-16-41(25(21)28(43)37-22(18-24(34)35)27(42)36-15-17-51(48,49)33(9,10)11)29(44)26(32(6,7)8)39-30(45)38-23(31(3,4)5)19-40(12)50(13,46)47/h20-26H,14-19H2,1-13H3,(H,36,42)(H,37,43)(H2,38,39,45)/t21-,22+,23-,25+,26-/m1/s1.

What are the key properties of (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 773.02 g/mol, XLogP of 2.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153229244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).