(1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H60F2N6O8S2 — CID 59832943

About (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59832943) has the molecular formula C33H60F2N6O8S2 and a molecular weight of 771.01 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59832943
• Molecular Formula: C33H60F2N6O8S2
• Molecular Weight: 771.01 g/mol
• Exact Mass: 770.39
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCS(=O)(=O)C(C)(C)C)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C33H60F2N6O8S2/c1-30(2,3)21(18-40(12)50(13,46)47)38-29(45)39-25(31(4,5)6)28(44)41-17-19-23(33(19,10)11)24(41)27(43)37-20(16-22(34)35)26(42)36-14-15-51(48,49)32(7,8)9/h19-25H,14-18H2,1-13H3,(H,36,42)(H,37,43)(H2,38,39,45)/t19-,20-,21+,23-,24-,25+/m0/s1
• InChIKey: UWWIEGWAMJEUGE-ZEXXAEPKSA-N
• XLogP: 1.96
• TPSA: 191.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.01
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59832943) is (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCS(=O)(=O)C(C)(C)C)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UWWIEGWAMJEUGE-ZEXXAEPKSA-N. The full InChI is InChI=1S/C33H60F2N6O8S2/c1-30(2,3)21(18-40(12)50(13,46)47)38-29(45)39-25(31(4,5)6)28(44)41-17-19-23(33(19,10)11)24(41)27(43)37-20(16-22(34)35)26(42)36-14-15-51(48,49)32(7,8)9/h19-25H,14-18H2,1-13H3,(H,36,42)(H,37,43)(H2,38,39,45)/t19-,20-,21+,23-,24-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 771.01 g/mol, XLogP of 1.96, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59832943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).