(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate

C64H86F6N12O13S — CID 165077185

About (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate

(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate (PubChem CID 165077185) has the molecular formula C64H86F6N12O13S and a molecular weight of 1377.52 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate
• PubChem CID: 165077185
• Molecular Formula: C64H86F6N12O13S
• Molecular Weight: 1377.52 g/mol
• Exact Mass: 1376.61
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate
• SMILES: CC#CC#CC#CC#CC#CC.CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C.CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC
• InChI: InChI=1S/C22H32F3N5O5.C22H30F3N5O4.C12H6.C8H18N2O4S/c1-9(2)14(29-20(35)22(23,24)25)19(34)30-8-11-13(21(11,3)4)15(30)18(33)28-12(16(26)31)7-10-5-6-27-17(10)32;1-10(2)15(29-20(34)22(23,24)25)19(33)30-9-13-14(21(13,3)4)16(30)18(32)28-12(8-26)7-11-5-6-27-17(11)31;1-3-5-7-9-11-12-10-8-6-4-2;1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h9-15H,5-8H2,1-4H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,35);10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34);1-2H3;5-7H2,1-4H3/t10-,11-,12-,13-,14-,15-;11-,12-,13-,14-,15-,16-;;/m00../s1
• InChIKey: UMRXRHNUEBSSRJ-CDSUSJNWSA-N
• XLogP: 0.89
• TPSA: 360.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate (CID 165077185) is (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate is CC#CC#CC#CC#CC#CC.CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C.CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate?

The InChIKey is UMRXRHNUEBSSRJ-CDSUSJNWSA-N. The full InChI is InChI=1S/C22H32F3N5O5.C22H30F3N5O4.C12H6.C8H18N2O4S/c1-9(2)14(29-20(35)22(23,24)25)19(34)30-8-11-13(21(11,3)4)15(30)18(33)28-12(16(26)31)7-10-5-6-27-17(10)32;1-10(2)15(29-20(34)22(23,24)25)19(33)30-9-13-14(21(13,3)4)16(30)18(32)28-12(8-26)7-11-5-6-27-17(11)31;1-3-5-7-9-11-12-10-8-6-4-2;1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h9-15H,5-8H2,1-4H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,35);10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34);1-2H3;5-7H2,1-4H3/t10-,11-,12-,13-,14-,15-;11-,12-,13-,14-,15-,16-;;/m00../s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate?

(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate has a molecular weight of 1377.52 g/mol, XLogP of 0.89, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;dodeca-2,4,6,8,10-pentayne;1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate is sourced from PubChem (CID 165077185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).