(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

C25H37BN4O3 — CID 150888069

IUPAC(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
SMILESCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
InChIInChI=1S/C25H37BN4O3/c1-16(2)21(27-7)23(31)30-14-8-9-20(30)22-28-15-19(29-22)17-10-12-18(13-11-17)26-32-24(3,4)25(5,6)33-26/h10-13,15-16,20-21,27H,8-9,14H2,1-7H3,(H,28,29)/t20-,21-/m0/s1
InChIKeyKXLGZYLQCQPGJB-SFTDATJTSA-N
MW452.41 g/mol
LogP3.28
Rot. Bonds6

About (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

(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 (PubChem CID 150888069) has the molecular formula C25H37BN4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID150888069
Molecular FormulaC25H37BN4O3
Molecular Weight452.41 g/mol
Exact Mass452.30
IUPAC Name(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
SMILESCN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
InChIInChI=1S/C25H37BN4O3/c1-16(2)21(27-7)23(31)30-14-8-9-20(30)22-28-15-19(29-22)17-10-12-18(13-11-17)26-32-24(3,4)25(5,6)33-26/h10-13,15-16,20-21,27H,8-9,14H2,1-7H3,(H,28,29)/t20-,21-/m0/s1
InChIKeyKXLGZYLQCQPGJB-SFTDATJTSA-N
XLogP3.28
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
(2S)-2-amino-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122496255
2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123265872
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 90201771
methyl carbamate;3-methyl-1-[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 144903738
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90201929
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
(2S,3S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 118928224
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
methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[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 66620066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.
What is the InChIKey of (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?
The InChIKey is KXLGZYLQCQPGJB-SFTDATJTSA-N. The full InChI is InChI=1S/C25H37BN4O3/c1-16(2)21(27-7)23(31)30-14-8-9-20(30)22-28-15-19(29-22)17-10-12-18(13-11-17)26-32-24(3,4)25(5,6)33-26/h10-13,15-16,20-21,27H,8-9,14H2,1-7H3,(H,28,29)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 150888069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).