(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H36F3N5O6 — CID 167481168

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C)COC1)[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]1CC3(CC3)NC1=O)C2(C)C
InChIInChI=1S/C27H36F3N5O6/c1-13(41-25(4)11-40-12-25)18(33-23(39)27(28,29)30)22(38)35-10-16-17(24(16,2)3)19(35)21(37)32-15(9-31)7-14-8-26(5-6-26)34-20(14)36/h13-19H,5-8,10-12H2,1-4H3,(H,32,37)(H,33,39)(H,34,36)/t13-,14-,15+,16+,17+,18+,19+/m1/s1
InChIKeyLWQVGWAALODITQ-DLEIETQISA-N
MW583.61 g/mol
LogP0.78
Rot. Bonds9

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481168) has the molecular formula C27H36F3N5O6 and a molecular weight of 583.61 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481168
Molecular FormulaC27H36F3N5O6
Molecular Weight583.61 g/mol
Exact Mass583.26
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OC1(C)COC1)[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]1CC3(CC3)NC1=O)C2(C)C
InChIInChI=1S/C27H36F3N5O6/c1-13(41-25(4)11-40-12-25)18(33-23(39)27(28,29)30)22(38)35-10-16-17(24(16,2)3)19(35)21(37)32-15(9-31)7-14-8-26(5-6-26)34-20(14)36/h13-19H,5-8,10-12H2,1-4H3,(H,32,37)(H,33,39)(H,34,36)/t13-,14-,15+,16+,17+,18+,19+/m1/s1
InChIKeyLWQVGWAALODITQ-DLEIETQISA-N
XLogP0.78
TPSA149.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481168) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OC1(C)COC1)[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]1CC3(CC3)NC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LWQVGWAALODITQ-DLEIETQISA-N. The full InChI is InChI=1S/C27H36F3N5O6/c1-13(41-25(4)11-40-12-25)18(33-23(39)27(28,29)30)22(38)35-10-16-17(24(16,2)3)19(35)21(37)32-15(9-31)7-14-8-26(5-6-26)34-20(14)36/h13-19H,5-8,10-12H2,1-4H3,(H,32,37)(H,33,39)(H,34,36)/t13-,14-,15+,16+,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 583.61 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(3-methyloxetan-3-yl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).