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

C32H58F2N6O6S — CID 59833094

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

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59833094) has the molecular formula C32H58F2N6O6S and a molecular weight of 692.91 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59833094
• Molecular Formula: C32H58F2N6O6S
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.41
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-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)NCC(C)(C)C)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H58F2N6O6S/c1-29(2,3)17-35-25(41)19(14-21(33)34)36-26(42)23-22-18(32(22,10)11)15-40(23)27(43)24(31(7,8)9)38-28(44)37-20(30(4,5)6)16-39(12)47(13,45)46/h18-24H,14-17H2,1-13H3,(H,35,41)(H,36,42)(H2,37,38,44)/t18-,19-,20+,22-,23-,24+/m0/s1
• InChIKey: VMORVCAPBHRQAJ-HKOQEMOESA-N
• XLogP: 2.79
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59833094) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-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)NCC(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)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VMORVCAPBHRQAJ-HKOQEMOESA-N. The full InChI is InChI=1S/C32H58F2N6O6S/c1-29(2,3)17-35-25(41)19(14-21(33)34)36-26(42)23-22-18(32(22,10)11)15-40(23)27(43)24(31(7,8)9)38-28(44)37-20(30(4,5)6)16-39(12)47(13,45)46/h18-24H,14-17H2,1-13H3,(H,35,41)(H,36,42)(H2,37,38,44)/t18-,19-,20+,22-,23-,24+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 692.91 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-(2,2-dimethylpropylamino)-4,4-difluoro-1-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59833094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).