2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid

C21H33BN4O4 — CID 57414340

IUPAC2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESN#Cc1ccccc1CN1CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C21H33BN4O4/c23-16-18-6-1-2-7-19(18)17-26-14-12-25(13-15-26)11-5-9-21(24,20(27)28)8-3-4-10-22(29)30/h1-2,6-7,29-30H,3-5,8-15,17,24H2,(H,27,28)
InChIKeySNLGQIWIFKTNLX-UHFFFAOYSA-N
MW416.33 g/mol
LogP0.88
Rot. Bonds12

About 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid (PubChem CID 57414340) has the molecular formula C21H33BN4O4 and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
PubChem CID57414340
Molecular FormulaC21H33BN4O4
Molecular Weight416.33 g/mol
Exact Mass416.26
IUPAC Name2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESN#Cc1ccccc1CN1CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C21H33BN4O4/c23-16-18-6-1-2-7-19(18)17-26-14-12-25(13-15-26)11-5-9-21(24,20(27)28)8-3-4-10-22(29)30/h1-2,6-7,29-30H,3-5,8-15,17,24H2,(H,27,28)
InChIKeySNLGQIWIFKTNLX-UHFFFAOYSA-N
XLogP0.88
TPSA134.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414472
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
CID 66832768
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 160643583
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid (CID 57414340) is 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid is N#Cc1ccccc1CN1CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC1.
What is the InChIKey of 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The InChIKey is SNLGQIWIFKTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN4O4/c23-16-18-6-1-2-7-19(18)17-26-14-12-25(13-15-26)11-5-9-21(24,20(27)28)8-3-4-10-22(29)30/h1-2,6-7,29-30H,3-5,8-15,17,24H2,(H,27,28).
What are the key properties of 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid has a molecular weight of 416.33 g/mol, XLogP of 0.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57414340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).