(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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

C25H36F3N5O4 — CID 167481261

IUPAC(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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](OC(C)(C)C(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/C25H36F3N5O4/c1-12(37-23(4,5)25(26,27)28)17(30)21(36)33-11-15-16(22(15,2)3)18(33)20(35)31-14(10-29)8-13-9-24(6-7-24)32-19(13)34/h12-18H,6-9,11,30H2,1-5H3,(H,31,35)(H,32,34)/t12-,13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyJZNFHCOQKXBUCX-RHEFHGCGSA-N
MW527.59 g/mol
LogP1.61
Rot. Bonds8

About (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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 167481261) has the molecular formula C25H36F3N5O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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 CID167481261
Molecular FormulaC25H36F3N5O4
Molecular Weight527.59 g/mol
Exact Mass527.27
IUPAC Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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](OC(C)(C)C(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/C25H36F3N5O4/c1-12(37-23(4,5)25(26,27)28)17(30)21(36)33-11-15-16(22(15,2)3)18(33)20(35)31-14(10-29)8-13-9-24(6-7-24)32-19(13)34/h12-18H,6-9,11,30H2,1-5H3,(H,31,35)(H,32,34)/t12-,13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyJZNFHCOQKXBUCX-RHEFHGCGSA-N
XLogP1.61
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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 167481261) is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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](OC(C)(C)C(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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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 JZNFHCOQKXBUCX-RHEFHGCGSA-N. The full InChI is InChI=1S/C25H36F3N5O4/c1-12(37-23(4,5)25(26,27)28)17(30)21(36)33-11-15-16(22(15,2)3)18(33)20(35)31-14(10-29)8-13-9-24(6-7-24)32-19(13)34/h12-18H,6-9,11,30H2,1-5H3,(H,31,35)(H,32,34)/t12-,13-,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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 527.59 g/mol, XLogP of 1.61, 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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-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 167481261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).