(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H38F3N5O4 — CID 167481255

IUPAC(1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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]1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C25H38F3N5O4/c1-12(37-24(6,7)25(26,27)28)17(30)21(36)33-11-15-16(23(15,4)5)18(33)20(35)31-14(10-29)8-13-9-22(2,3)32-19(13)34/h12-18H,8-9,11,30H2,1-7H3,(H,31,35)(H,32,34)/t12-,13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyDADRYXRYGMIGFU-RHEFHGCGSA-N
MW529.60 g/mol
LogP1.86
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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481255) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481255
Molecular FormulaC25H38F3N5O4
Molecular Weight529.60 g/mol
Exact Mass529.29
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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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]1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C25H38F3N5O4/c1-12(37-24(6,7)25(26,27)28)17(30)21(36)33-11-15-16(23(15,4)5)18(33)20(35)31-14(10-29)8-13-9-22(2,3)32-19(13)34/h12-18H,8-9,11,30H2,1-7H3,(H,31,35)(H,32,34)/t12-,13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyDADRYXRYGMIGFU-RHEFHGCGSA-N
XLogP1.86
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 51.86
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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481255) is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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]1CC(C)(C)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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DADRYXRYGMIGFU-RHEFHGCGSA-N. The full InChI is InChI=1S/C25H38F3N5O4/c1-12(37-24(6,7)25(26,27)28)17(30)21(36)33-11-15-16(23(15,4)5)18(33)20(35)31-14(10-29)8-13-9-22(2,3)32-19(13)34/h12-18H,8-9,11,30H2,1-7H3,(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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 1.86, 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-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).