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Nirmatrelvir Impurity 13

CAT: 1299-RM-N070013-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N070013-01Size:10 mg
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CAS Number
394735-26-3
Synonyms
Methyl (1R,2S,5S) -3- ((S) -2- ((tert-butoxycarbonyl) amino) -3,3-dimethylbutanoyl) -6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
Molecular Formula
C20H34N2O5
Molecular Weight
382.5
Target Alternative Name
Nirmatrelvir
Product Name Synonym
Methyl (1R,2S,5S) -3- ((S) -2- ((tert-butoxycarbonyl) amino) -3,3-dimethylbutanoyl) -6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

Chemical Information

(1R,2S,5S)-methyl 3-((S)-2-((tert-butoxycarbonyl)amino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CAS Number394735-26-3
PubChem CID58606173
IUPAC Namemethyl (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-carboxylate
Molecular FormulaC20H34N2O5
Molecular Weight382.5
XLogP3.4
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity629
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC)C
InChI
InChI=1S/C20H34N2O5/c1-18(2,3)14(21-17(25)27-19(4,5)6)15(23)22-10-11-12(20(11,7)8)13(22)16(24)26-9/h11-14H,10H2,1-9H3,(H,21,25)/t11-,12-,13-,14+/m0/s1
InChIKey
AVAMRGOONZYOCL-XDQVBPFNSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,5S)-methyl 3-((S)-2-((tert-butoxycarbonyl)amino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CAS: 394735-26-3
CID: 58606173
Formula: C20H34N2O5
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass382.24677219
Monoisotopic Mass382.24677219
Topological Polar Surface Area84.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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