[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid

C23H33B2N2O7P — CID 71134767

IUPAC[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid
SMILESCC(C)(CCOC(C)(P)CCNC(=O)c1ccc(B(O)O)cc1)NC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C23H33B2N2O7P/c1-22(2,27-21(29)17-6-10-19(11-7-17)25(32)33)13-15-34-23(3,35)12-14-26-20(28)16-4-8-18(9-5-16)24(30)31/h4-11,30-33H,12-15,35H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJAZWEFKGHXLCKD-UHFFFAOYSA-N
MW502.12 g/mol
LogP-0.63
Rot. Bonds12

About [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid

[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid (PubChem CID 71134767) has the molecular formula C23H33B2N2O7P and a molecular weight of 502.12 g/mol. Its IUPAC name is [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid
PubChem CID71134767
Molecular FormulaC23H33B2N2O7P
Molecular Weight502.12 g/mol
Exact Mass502.22
IUPAC Name[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid
SMILESCC(C)(CCOC(C)(P)CCNC(=O)c1ccc(B(O)O)cc1)NC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C23H33B2N2O7P/c1-22(2,27-21(29)17-6-10-19(11-7-17)25(32)33)13-15-34-23(3,35)12-14-26-20(28)16-4-8-18(9-5-16)24(30)31/h4-11,30-33H,12-15,35H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJAZWEFKGHXLCKD-UHFFFAOYSA-N
XLogP-0.63
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-tert-butyl-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 47437380
[4-[(3-fluorooxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
CID 143895502
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
4-tert-butyl-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115870121
[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
CID 132554085
4-chloro-N-(5-hydroxy-2-methylpentan-2-yl)benzamide
CID 136573165
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide
CID 21452984
4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357141
N-(2-methoxyethyl)-4-(3-methylpentan-3-yl)benzamide
CID 70934716
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
N-(2-methylpentan-2-yl)-4-(methylsulfamoyl)benzamide
CID 49416341

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid (CID 71134767) is [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid is CC(C)(CCOC(C)(P)CCNC(=O)c1ccc(B(O)O)cc1)NC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid?
The InChIKey is JAZWEFKGHXLCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33B2N2O7P/c1-22(2,27-21(29)17-6-10-19(11-7-17)25(32)33)13-15-34-23(3,35)12-14-26-20(28)16-4-8-18(9-5-16)24(30)31/h4-11,30-33H,12-15,35H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid?
[4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid has a molecular weight of 502.12 g/mol, XLogP of -0.63, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-[(4-boronobenzoyl)amino]-3-methylbutoxy]-3-phosphanylbutyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 71134767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).