2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide

C29H39BN2O4 — CID 122225907

IUPAC2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide
SMILESCC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C29H39BN2O4/c1-21(33)32(20-22-16-18-24(19-17-22)30-35-28(2,3)29(4,5)36-30)26(23-12-8-6-9-13-23)27(34)31-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25-26H,7,10-11,14-15,20H2,1-5H3,(H,31,34)
InChIKeyYRANTLZILWOEOK-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.52
Rot. Bonds7

About 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide

2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide (PubChem CID 122225907) has the molecular formula C29H39BN2O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide
PubChem CID122225907
Molecular FormulaC29H39BN2O4
Molecular Weight490.45 g/mol
Exact Mass490.30
IUPAC Name2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide
SMILESCC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C29H39BN2O4/c1-21(33)32(20-22-16-18-24(19-17-22)30-35-28(2,3)29(4,5)36-30)26(23-12-8-6-9-13-23)27(34)31-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25-26H,7,10-11,14-15,20H2,1-5H3,(H,31,34)
InChIKeyYRANTLZILWOEOK-UHFFFAOYSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

AC-(D)Phe-pro-borolys-OH
CID 5288064
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 6918762
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172871
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
[(1R)-1-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44284027
[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583022
((R)-1-((S)-2-Benzamido-3-phenylpropanamido)-3-methylbutyl)boronic acid
CID 44583044
N~2~-(cyclohexylcarbonyl)-N-(1-phenylethyl)leucinamide
CID 16003816
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(dimethylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11329163
H-Ala-Pro-Phe-Phe-NH2
CID 46229263

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide?
The IUPAC name of 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide (CID 122225907) is 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide.
What is the SMILES notation for 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide?
The canonical SMILES for 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide is CC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide?
The InChIKey is YRANTLZILWOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BN2O4/c1-21(33)32(20-22-16-18-24(19-17-22)30-35-28(2,3)29(4,5)36-30)26(23-12-8-6-9-13-23)27(34)31-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25-26H,7,10-11,14-15,20H2,1-5H3,(H,31,34).
What are the key properties of 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide?
2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide has a molecular weight of 490.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]-N-cyclohexyl-2-phenylacetamide is sourced from PubChem (CID 122225907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).