(2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one

C26H36BN3O3 — CID 159388114

IUPAC(2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
SMILESCC(C)[C@H](C)C(=O)N1[C@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)C[C@@H]2C[C@@H]21
InChIInChI=1S/C26H36BN3O3/c1-15(2)16(3)24(31)30-21-12-18(21)13-22(30)23-28-14-20(29-23)17-8-10-19(11-9-17)27-32-25(4,5)26(6,7)33-27/h8-11,14-16,18,21-22H,12-13H2,1-7H3,(H,28,29)/t16-,18-,21-,22-/m0/s1
InChIKeyUXXUWHXQBGRTOY-DBXVSBKESA-N
MW449.40 g/mol
LogP4.33
Rot. Bonds5

About (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one

(2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one (PubChem CID 159388114) has the molecular formula C26H36BN3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
PubChem CID159388114
Molecular FormulaC26H36BN3O3
Molecular Weight449.40 g/mol
Exact Mass449.28
IUPAC Name(2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
SMILESCC(C)[C@H](C)C(=O)N1[C@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)C[C@@H]2C[C@@H]21
InChIInChI=1S/C26H36BN3O3/c1-15(2)16(3)24(31)30-21-12-18(21)13-22(30)23-28-14-20(29-23)17-8-10-19(11-9-17)27-32-25(4,5)26(6,7)33-27/h8-11,14-16,18,21-22H,12-13H2,1-7H3,(H,28,29)/t16-,18-,21-,22-/m0/s1
InChIKeyUXXUWHXQBGRTOY-DBXVSBKESA-N
XLogP4.33
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 123966041
tert-butyl 3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66981881
(2S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 150888069
3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 123184002
methyl N-[1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70673549
methyl N-[(2S)-1-[(1R)-3-[5-[4-[4-[2-[(5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130410339
(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66848089
methyl N-[(2S)-1-[(4R)-2,2-dimethyl-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144903846
1-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
CID 151485558
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 70911747
2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one
CID 144593898
methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123500596

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
The IUPAC name of (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one (CID 159388114) is (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one.
What is the SMILES notation for (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
The canonical SMILES for (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one is CC(C)[C@H](C)C(=O)N1[C@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)C[C@@H]2C[C@@H]21.
What is the InChIKey of (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
The InChIKey is UXXUWHXQBGRTOY-DBXVSBKESA-N. The full InChI is InChI=1S/C26H36BN3O3/c1-15(2)16(3)24(31)30-21-12-18(21)13-22(30)23-28-14-20(29-23)17-8-10-19(11-9-17)27-32-25(4,5)26(6,7)33-27/h8-11,14-16,18,21-22H,12-13H2,1-7H3,(H,28,29)/t16-,18-,21-,22-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
(2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one has a molecular weight of 449.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-[(1S,3S,5S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one is sourced from PubChem (CID 159388114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).