(1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne

C133H68F13N11O11 — CID 167676611

About (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne

(1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne (PubChem CID 167676611) has the molecular formula C133H68F13N11O11 and a molecular weight of 2243.05 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne
• PubChem CID: 167676611
• Molecular Formula: C133H68F13N11O11
• Molecular Weight: 2243.05 g/mol
• Exact Mass: 2241.49
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)N(C(=O)[C@@H](N)CC(F)F)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)C(F)(F)F)C[C@@H]21.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1
• InChI: InChI=1S/C83H4.C21H26F5N5O4.C19H29F2N5O4.C5H5N.C4F6O3.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2)11-8-31(18(34)12(6-13(22)23)30-19(35)21(24,25)26)15(14(11)20)17(33)29-10(7-27)5-9-3-4-28-16(9)32;1-19(2)9-7-26(18(30)10(22)6-12(20)21)14(13(9)19)17(29)25-11(15(23)27)5-8-3-4-24-16(8)28;1-2-4-6-5-3-1;5-3(6,7)1(11)13-2(12)4(8,9)10;/h1H,2H3;9-15H,3-6,8H2,1-2H3,(H,28,32)(H,29,33)(H,30,35);8-14H,3-7,22H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29);1-5H;;1H4/t;9-,10-,11-,12-,14-,15-;8-,9-,10-,11-,13-,14-;;;/m.00.../s1
• InChIKey: UXGQACPDCMRFTJ-JCYLQPBASA-N
• XLogP: 3.33
• TPSA: 335.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.05
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne (CID 167676611) is (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)N(C(=O)[C@@H](N)CC(F)F)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@H](CC(F)F)NC(=O)C(F)(F)F)C[C@@H]21.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne?

The InChIKey is UXGQACPDCMRFTJ-JCYLQPBASA-N. The full InChI is InChI=1S/C83H4.C21H26F5N5O4.C19H29F2N5O4.C5H5N.C4F6O3.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2)11-8-31(18(34)12(6-13(22)23)30-19(35)21(24,25)26)15(14(11)20)17(33)29-10(7-27)5-9-3-4-28-16(9)32;1-19(2)9-7-26(18(30)10(22)6-12(20)21)14(13(9)19)17(29)25-11(15(23)27)5-8-3-4-24-16(8)28;1-2-4-6-5-3-1;5-3(6,7)1(11)13-2(12)4(8,9)10;/h1H,2H3;9-15H,3-6,8H2,1-2H3,(H,28,32)(H,29,33)(H,30,35);8-14H,3-7,22H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29);1-5H;;1H4/t;9-,10-,11-,12-,14-,15-;8-,9-,10-,11-,13-,14-;;;/m.00.../s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne?

(1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne has a molecular weight of 2243.05 g/mol, XLogP of 3.33, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-amino-4,4-difluorobutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;pyridine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;trioctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne is sourced from PubChem (CID 167676611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).