methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate

C22H34F3N3O5 — CID 166157116

IUPACmethyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(C)C
InChIInChI=1S/C22H34F3N3O5/c1-10(2)13(18(31)33-8)26-16(29)14-12-11(21(12,6)7)9-28(14)17(30)15(20(3,4)5)27-19(32)22(23,24)25/h10-15H,9H2,1-8H3,(H,26,29)(H,27,32)/t11-,12-,13-,14-,15+/m0/s1
InChIKeyXXQMHPKEGIQXMF-YYFQZIEXSA-N
MW477.52 g/mol
LogP1.88
Rot. Bonds6

About methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 166157116) has the molecular formula C22H34F3N3O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate
PubChem CID166157116
Molecular FormulaC22H34F3N3O5
Molecular Weight477.52 g/mol
Exact Mass477.25
IUPAC Namemethyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(C)C
InChIInChI=1S/C22H34F3N3O5/c1-10(2)13(18(31)33-8)26-16(29)14-12-11(21(12,6)7)9-28(14)17(30)15(20(3,4)5)27-19(32)22(23,24)25/h10-15H,9H2,1-8H3,(H,26,29)(H,27,32)/t11-,12-,13-,14-,15+/m0/s1
InChIKeyXXQMHPKEGIQXMF-YYFQZIEXSA-N
XLogP1.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,5S)-6,6-dimethyl-3-(3-methyl-N-(trifluoroacetyl)-L-valyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 163226911
Nirmatrelvir Impurity 16
CID 166157170
US20250223259, Example 39
CID 168976329
(1R,2S,5S)-methyl 3-((S)-2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 16087221
tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 11180813
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 11238669
ethyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
CID 11342317
2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 11375239
(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 11444828
tert-butyl 3-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]propanoate
CID 11444924
(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 11478122
2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoic acid
CID 11753593

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate (CID 166157116) is methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is XXQMHPKEGIQXMF-YYFQZIEXSA-N. The full InChI is InChI=1S/C22H34F3N3O5/c1-10(2)13(18(31)33-8)26-16(29)14-12-11(21(12,6)7)9-28(14)17(30)15(20(3,4)5)27-19(32)22(23,24)25/h10-15H,9H2,1-8H3,(H,26,29)(H,27,32)/t11-,12-,13-,14-,15+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 477.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 166157116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).