potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide

C24H29B2KN5O11- — CID 163370139

IUPACpotassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide
SMILES[CH2-]CNC(=O)CN(C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C1CCCC1NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.[CH3-].[K+]
InChIInChI=1S/C23H26B2N5O11.CH3.K/c1-2-26-21(31)12-28(23(33)14-7-16(25(36)37)11-18(9-14)30(40)41)20-5-3-4-19(20)27-22(32)13-6-15(24(34)35)10-17(8-13)29(38)39;;/h6-11,19-20,34-37H,1-5,12H2,(H,26,31)(H,27,32);1H3;/q2*-1;+1
InChIKeyFTBHFUDIQOPIIC-UHFFFAOYSA-N
MW624.24 g/mol
LogP-4.94
Rot. Bonds11

About potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide

potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide (PubChem CID 163370139) has the molecular formula C24H29B2KN5O11- and a molecular weight of 624.24 g/mol. Its IUPAC name is potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide.

Molecular Properties

Compound Namepotassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide
PubChem CID163370139
Molecular FormulaC24H29B2KN5O11-
Molecular Weight624.24 g/mol
Exact Mass624.17
IUPAC Namepotassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide
SMILES[CH2-]CNC(=O)CN(C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C1CCCC1NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.[CH3-].[K+]
InChIInChI=1S/C23H26B2N5O11.CH3.K/c1-2-26-21(31)12-28(23(33)14-7-16(25(36)37)11-18(9-14)30(40)41)20-5-3-4-19(20)27-22(32)13-6-15(24(34)35)10-17(8-13)29(38)39;;/h6-11,19-20,34-37H,1-5,12H2,(H,26,31)(H,27,32);1H3;/q2*-1;+1
InChIKeyFTBHFUDIQOPIIC-UHFFFAOYSA-N
XLogP-4.94
TPSA245.71 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.24
LogP ≤ 5-4.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid
CID 163370140
[3-[[(2S)-morpholin-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
CID 124668745
N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
CID 102186473
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide
CID 101490077
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
CID 106367066
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164

Frequently Asked Questions

What is the IUPAC name of potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide?
The IUPAC name of potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide (CID 163370139) is potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide.
What is the SMILES notation for potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide?
The canonical SMILES for potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide is [CH2-]CNC(=O)CN(C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C1CCCC1NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.[CH3-].[K+].
What is the InChIKey of potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide?
The InChIKey is FTBHFUDIQOPIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26B2N5O11.CH3.K/c1-2-26-21(31)12-28(23(33)14-7-16(25(36)37)11-18(9-14)30(40)41)20-5-3-4-19(20)27-22(32)13-6-15(24(34)35)10-17(8-13)29(38)39;;/h6-11,19-20,34-37H,1-5,12H2,(H,26,31)(H,27,32);1H3;/q2*-1;+1.
What are the key properties of potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide?
potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide has a molecular weight of 624.24 g/mol, XLogP of -4.94, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid;carbanide is sourced from PubChem (CID 163370139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).