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

C27H41BN4O4 — CID 151485558

IUPAC1-[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
SMILESCNC(C(=O)N1CC(COC)CC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
InChIInChI=1S/C27H41BN4O4/c1-17(2)23(29-7)25(33)32-15-18(16-34-8)13-22(32)24-30-14-21(31-24)19-9-11-20(12-10-19)28-35-26(3,4)27(5,6)36-28/h9-12,14,17-18,22-23,29H,13,15-16H2,1-8H3,(H,30,31)
InChIKeyPNJOHVCOPFIUPE-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.16
Rot. Bonds8

About 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

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 (PubChem CID 151485558) has the molecular formula C27H41BN4O4 and a molecular weight of 496.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID151485558
Molecular FormulaC27H41BN4O4
Molecular Weight496.46 g/mol
Exact Mass496.32
IUPAC Name1-[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
SMILESCNC(C(=O)N1CC(COC)CC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
InChIInChI=1S/C27H41BN4O4/c1-17(2)23(29-7)25(33)32-15-18(16-34-8)13-22(32)24-30-14-21(31-24)19-9-11-20(12-10-19)28-35-26(3,4)27(5,6)36-28/h9-12,14,17-18,22-23,29H,13,15-16H2,1-8H3,(H,30,31)
InChIKeyPNJOHVCOPFIUPE-UHFFFAOYSA-N
XLogP3.16
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl N-[2-[4-(methoxymethyl)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]ethanimidate
CID 123626366
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
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
methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]butan-2-yl]carbamate
CID 123485489
N-[1-[4,4-dimethoxy-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide;methoxymethane
CID 144903626
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
methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67992855
methyl N-[1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146519276
(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
methyl N-[(2S)-1-[(5S)-3-(4-methoxy-1,3-dihydroisoindole-2-carbonyl)-5-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123885546
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C(=O)N1CC(COC)CC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.
What is the InChIKey of 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?
The InChIKey is PNJOHVCOPFIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BN4O4/c1-17(2)23(29-7)25(33)32-15-18(16-34-8)13-22(32)24-30-14-21(31-24)19-9-11-20(12-10-19)28-35-26(3,4)27(5,6)36-28/h9-12,14,17-18,22-23,29H,13,15-16H2,1-8H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 496.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151485558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).