(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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

C34H59F2N7O7S — CID 59832924

About (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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 59832924) has the molecular formula C34H59F2N7O7S and a molecular weight of 747.95 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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: 59832924
• Molecular Formula: C34H59F2N7O7S
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.42
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)NCCCN1CCCC1=O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C34H59F2N7O7S/c1-32(2,3)22(19-41(9)51(10,49)50)39-31(48)40-27(33(4,5)6)30(47)43-18-20-25(34(20,7)8)26(43)29(46)38-21(17-23(35)36)28(45)37-14-12-16-42-15-11-13-24(42)44/h20-23,25-27H,11-19H2,1-10H3,(H,37,45)(H,38,46)(H2,39,40,48)/t20-,21-,22+,25-,26-,27+/m0/s1
• InChIKey: PHBCBMWHLGIKAB-KDKBHBTRSA-N
• XLogP: 1.76
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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 59832924) is (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)NCCCN1CCCC1=O)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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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 PHBCBMWHLGIKAB-KDKBHBTRSA-N. The full InChI is InChI=1S/C34H59F2N7O7S/c1-32(2,3)22(19-41(9)51(10,49)50)39-31(48)40-27(33(4,5)6)30(47)43-18-20-25(34(20,7)8)26(43)29(46)38-21(17-23(35)36)28(45)37-14-12-16-42-15-11-13-24(42)44/h20-23,25-27H,11-19H2,1-10H3,(H,37,45)(H,38,46)(H2,39,40,48)/t20-,21-,22+,25-,26-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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 747.95 g/mol, XLogP of 1.76, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-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 59832924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).