2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate

C20H25N5O6S — CID 59034823

IUPAC2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate
SMILESCN[C@@H](CCCCNC(=O)c1ccc([NH2+]/N=C/c2ccccc2S(=O)(=O)[O-])nc1)C(=O)O
InChIInChI=1S/C20H25N5O6S/c1-21-16(20(27)28)7-4-5-11-22-19(26)15-9-10-18(23-12-15)25-24-13-14-6-2-3-8-17(14)32(29,30)31/h2-3,6,8-10,12-13,16,21H,4-5,7,11H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H,29,30,31)/b24-13+/t16-/m0/s1
InChIKeyZKWPAEPZPNQDTG-CBFMJHRQSA-N
MW463.52 g/mol
LogP-0.21
Rot. Bonds12

About 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate

2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate (PubChem CID 59034823) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate.

Molecular Properties

Compound Name2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate
PubChem CID59034823
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate
SMILESCN[C@@H](CCCCNC(=O)c1ccc([NH2+]/N=C/c2ccccc2S(=O)(=O)[O-])nc1)C(=O)O
InChIInChI=1S/C20H25N5O6S/c1-21-16(20(27)28)7-4-5-11-22-19(26)15-9-10-18(23-12-15)25-24-13-14-6-2-3-8-17(14)32(29,30)31/h2-3,6,8-10,12-13,16,21H,4-5,7,11H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H,29,30,31)/b24-13+/t16-/m0/s1
InChIKeyZKWPAEPZPNQDTG-CBFMJHRQSA-N
XLogP-0.21
TPSA177.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate with MolForge

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Related Compounds

2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
[5-[3-[4-[2-carboxy-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]ethyl]phenoxy]propylcarbamoyl]-2-pyridinyl]-[(E)-(2-oxidoperoxysulfanylphenyl)methylideneamino]azanium
CID 22089137
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
CID 90749527
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
6-chloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 79003057
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
CID 90695532
CID 90695532
N-(3-methoxypropyl)-6-phenylpyridine-3-carboxamide
CID 110683628

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate?
The IUPAC name of 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate (CID 59034823) is 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate.
What is the SMILES notation for 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate?
The canonical SMILES for 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate is CN[C@@H](CCCCNC(=O)c1ccc([NH2+]/N=C/c2ccccc2S(=O)(=O)[O-])nc1)C(=O)O.
What is the InChIKey of 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate?
The InChIKey is ZKWPAEPZPNQDTG-CBFMJHRQSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-21-16(20(27)28)7-4-5-11-22-19(26)15-9-10-18(23-12-15)25-24-13-14-6-2-3-8-17(14)32(29,30)31/h2-3,6,8-10,12-13,16,21H,4-5,7,11H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H,29,30,31)/b24-13+/t16-/m0/s1.
What are the key properties of 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate?
2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate has a molecular weight of 463.52 g/mol, XLogP of -0.21, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2-pyridinyl]azaniumyl]iminomethyl]benzenesulfonate is sourced from PubChem (CID 59034823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).