2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile

C26H47BN4O4 — CID 142596132

IUPAC2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESCC.CC(C#N)C(=O)N1CCCCC1.CC(C)(C)C.CNC(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C10H15BN2O3.C9H14N2O.C5H12.C2H6/c1-12-10(14)13-9(11(15)16)7-8-5-3-2-4-6-8;1-8(7-10)9(12)11-5-3-2-4-6-11;1-5(2,3)4;1-2/h2-6,9,15-16H,7H2,1H3,(H2,12,13,14);8H,2-6H2,1H3;1-4H3;1-2H3
InChIKeyHBILSUHCCGRQHI-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.78
Rot. Bonds5

About 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile

2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile (PubChem CID 142596132) has the molecular formula C26H47BN4O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile
PubChem CID142596132
Molecular FormulaC26H47BN4O4
Molecular Weight490.50 g/mol
Exact Mass490.37
IUPAC Name2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESCC.CC(C#N)C(=O)N1CCCCC1.CC(C)(C)C.CNC(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C10H15BN2O3.C9H14N2O.C5H12.C2H6/c1-12-10(14)13-9(11(15)16)7-8-5-3-2-4-6-8;1-8(7-10)9(12)11-5-3-2-4-6-11;1-5(2,3)4;1-2/h2-6,9,15-16H,7H2,1H3,(H2,12,13,14);8H,2-6H2,1H3;1-4H3;1-2H3
InChIKeyHBILSUHCCGRQHI-UHFFFAOYSA-N
XLogP3.78
TPSA125.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(3S)-1-(2-cyanopropanoyl)pyrrolidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 174000630
[(1R)-1-[[(3R)-1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 174151318
[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 154639135
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]butanamide
CID 110347349
[(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 146835888
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347396
[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
CID 160767450

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile?
The IUPAC name of 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile (CID 142596132) is 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile.
What is the SMILES notation for 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile?
The canonical SMILES for 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile is CC.CC(C#N)C(=O)N1CCCCC1.CC(C)(C)C.CNC(=O)NC(Cc1ccccc1)B(O)O.
What is the InChIKey of 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile?
The InChIKey is HBILSUHCCGRQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O3.C9H14N2O.C5H12.C2H6/c1-12-10(14)13-9(11(15)16)7-8-5-3-2-4-6-8;1-8(7-10)9(12)11-5-3-2-4-6-11;1-5(2,3)4;1-2/h2-6,9,15-16H,7H2,1H3,(H2,12,13,14);8H,2-6H2,1H3;1-4H3;1-2H3.
What are the key properties of 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile?
2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile has a molecular weight of 490.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;[1-(methylcarbamoylamino)-2-phenylethyl]boronic acid;2-methyl-3-oxo-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 142596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).