(2S)-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]pyrrolidine-2-carboxamide

C30H56F2N6O8S2 — CID 143012026

About (2S)-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]pyrrolidine-2-carboxamide

(2S)-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]pyrrolidine-2-carboxamide (PubChem CID 143012026) has the molecular formula C30H56F2N6O8S2 and a molecular weight of 730.94 g/mol. Its IUPAC name is (2S)-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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]pyrrolidine-2-carboxamide
• PubChem CID: 143012026
• Molecular Formula: C30H56F2N6O8S2
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.36
• IUPAC Name: (2S)-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]pyrrolidine-2-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCS(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C30H56F2N6O8S2/c1-28(2,3)21(18-37(10)47(11,43)44)35-27(42)36-23(29(4,5)6)26(41)38-15-12-13-20(38)25(40)34-19(17-22(31)32)24(39)33-14-16-48(45,46)30(7,8)9/h19-23H,12-18H2,1-11H3,(H,33,39)(H,34,40)(H2,35,36,42)/t19-,20-,21+,23+/m0/s1
• InChIKey: GIJXUMQYQKLKIU-NNXSRULWSA-N
• XLogP: 1.47
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-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]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]pyrrolidine-2-carboxamide (CID 143012026) is (2S)-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]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]pyrrolidine-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCS(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2S)-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]pyrrolidine-2-carboxamide?

The InChIKey is GIJXUMQYQKLKIU-NNXSRULWSA-N. The full InChI is InChI=1S/C30H56F2N6O8S2/c1-28(2,3)21(18-37(10)47(11,43)44)35-27(42)36-23(29(4,5)6)26(41)38-15-12-13-20(38)25(40)34-19(17-22(31)32)24(39)33-14-16-48(45,46)30(7,8)9/h19-23H,12-18H2,1-11H3,(H,33,39)(H,34,40)(H2,35,36,42)/t19-,20-,21+,23+/m0/s1.

What are the key properties of (2S)-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]pyrrolidine-2-carboxamide?

(2S)-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]pyrrolidine-2-carboxamide has a molecular weight of 730.94 g/mol, XLogP of 1.47, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).