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

C23H32F3N5O4 — CID 167481287

IUPAC(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OCC(F)(F)F)[C@H](N)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/C23H32F3N5O4/c1-11(35-10-23(24,25)26)16(28)20(34)31-9-14-15(21(14,2)3)17(31)19(33)29-13(8-27)6-12-7-22(4-5-22)30-18(12)32/h11-17H,4-7,9-10,28H2,1-3H3,(H,29,33)(H,30,32)/t11-,12-,13+,14+,15+,16+,17+/m1/s1
InChIKeyLSKMBCXZMAKHGD-LMIPTEJISA-N
MW499.53 g/mol
LogP0.83
Rot. Bonds8

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

(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481287) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481287
Molecular FormulaC23H32F3N5O4
Molecular Weight499.53 g/mol
Exact Mass499.24
IUPAC Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](OCC(F)(F)F)[C@H](N)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/C23H32F3N5O4/c1-11(35-10-23(24,25)26)16(28)20(34)31-9-14-15(21(14,2)3)17(31)19(33)29-13(8-27)6-12-7-22(4-5-22)30-18(12)32/h11-17H,4-7,9-10,28H2,1-3H3,(H,29,33)(H,30,32)/t11-,12-,13+,14+,15+,16+,17+/m1/s1
InChIKeyLSKMBCXZMAKHGD-LMIPTEJISA-N
XLogP0.83
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-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)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481287) is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](OCC(F)(F)F)[C@H](N)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)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LSKMBCXZMAKHGD-LMIPTEJISA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-11(35-10-23(24,25)26)16(28)20(34)31-9-14-15(21(14,2)3)17(31)19(33)29-13(8-27)6-12-7-22(4-5-22)30-18(12)32/h11-17H,4-7,9-10,28H2,1-3H3,(H,29,33)(H,30,32)/t11-,12-,13+,14+,15+,16+,17+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(2,2,2-trifluoroethoxy)butanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).