potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid

C32H57B2KN2O8 — CID 162092202

IUPACpotassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.[CH3-].[K+]
InChIInChI=1S/C31H54B2N2O8.CH3.K/c1-34-28(31(38)39)18-16-17-21-35-30(37)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19-29(36)25-22-26(32(40)41)24-27(23-25)33(42)43;;/h22-24,28,34,40-43H,2-21H2,1H3,(H,35,37)(H,38,39);1H3;/q;-1;+1/t28-;;/m0../s1
InChIKeyNWDXDXWPTXIODN-ZXVJYWQYSA-N
MW658.54 g/mol
LogP-0.12
Rot. Bonds27

About potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid

potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 162092202) has the molecular formula C32H57B2KN2O8 and a molecular weight of 658.54 g/mol. Its IUPAC name is potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Namepotassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
PubChem CID162092202
Molecular FormulaC32H57B2KN2O8
Molecular Weight658.54 g/mol
Exact Mass658.39
IUPAC Namepotassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.[CH3-].[K+]
InChIInChI=1S/C31H54B2N2O8.CH3.K/c1-34-28(31(38)39)18-16-17-21-35-30(37)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19-29(36)25-22-26(32(40)41)24-27(23-25)33(42)43;;/h22-24,28,34,40-43H,2-21H2,1H3,(H,35,37)(H,38,39);1H3;/q;-1;+1/t28-;;/m0../s1
InChIKeyNWDXDXWPTXIODN-ZXVJYWQYSA-N
XLogP-0.12
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 5-0.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid with MolForge

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Related Compounds

6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103574
(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103546
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine
CID 90691199

Frequently Asked Questions

What is the IUPAC name of potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid?
The IUPAC name of potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid (CID 162092202) is potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid?
The canonical SMILES for potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.[CH3-].[K+].
What is the InChIKey of potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid?
The InChIKey is NWDXDXWPTXIODN-ZXVJYWQYSA-N. The full InChI is InChI=1S/C31H54B2N2O8.CH3.K/c1-34-28(31(38)39)18-16-17-21-35-30(37)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19-29(36)25-22-26(32(40)41)24-27(23-25)33(42)43;;/h22-24,28,34,40-43H,2-21H2,1H3,(H,35,37)(H,38,39);1H3;/q;-1;+1/t28-;;/m0../s1.
What are the key properties of potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid?
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 658.54 g/mol, XLogP of -0.12, 27 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 162092202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).