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X77

CAT: 0931-T9671-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T9671-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2455518-33-7
Target
Others, SARS-CoV
Related Pathways
Microbiology/Virology, Others
Bioactivity
X77 is an effective non-covalent inhibitor of the main protease of SARS-CoV-2 (SARS-CoV-2 M pro) [1]. X77 binds to SARS-CoV-2 M pro with a Kd value of 0.057 μM [2].
Smiles
CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1
Molecular Formula
C27H33N5O2
Molecular Weight
459.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
CAS Number2455518-33-7
PubChem CID145998279
IUPAC NameN-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
Molecular FormulaC27H33N5O2
Molecular Weight459.6
XLogP4.9
Topological Polar Surface Area91
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity679
SMILES
CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
InChI
InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1
InChIKey
MUNFBYOTGGMQOS-XMMPIXPASA-N
Chemical Structure
2D Structure
2D structure of N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
CAS: 2455518-33-7
CID: 145998279
Formula: C27H33N5O2
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass459.26342531
Monoisotopic Mass459.26342531
Topological Polar Surface Area91 Ų
Heavy Atom Count34
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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