3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid

C17H22N6O5S2 — CID 10026988

IUPAC3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(CNC(=S)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C17H22N6O5S2/c18-30(27,28)13-3-1-11(2-4-13)8-21-17(29)20-6-5-15(24)23-14(16(25)26)7-12-9-19-10-22-12/h1-4,9-10,14H,5-8H2,(H,19,22)(H,23,24)(H,25,26)(H2,18,27,28)(H2,20,21,29)
InChIKeyZWKYULYCMQPKAJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP-0.78
Rot. Bonds10

About 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid (PubChem CID 10026988) has the molecular formula C17H22N6O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid
PubChem CID10026988
Molecular FormulaC17H22N6O5S2
Molecular Weight454.53 g/mol
Exact Mass454.11
IUPAC Name3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(CNC(=S)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C17H22N6O5S2/c18-30(27,28)13-3-1-11(2-4-13)8-21-17(29)20-6-5-15(24)23-14(16(25)26)7-12-9-19-10-22-12/h1-4,9-10,14H,5-8H2,(H,19,22)(H,23,24)(H,25,26)(H2,18,27,28)(H2,20,21,29)
InChIKeyZWKYULYCMQPKAJ-UHFFFAOYSA-N
XLogP-0.78
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid with MolForge

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Related Compounds

3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
CID 4073057
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 10625697
(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10951519
(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
CID 102363674
2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 4193013
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
CID 153324860
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11661372

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid (CID 10026988) is 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid is NS(=O)(=O)c1ccc(CNC(=S)NCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid?
The InChIKey is ZWKYULYCMQPKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5S2/c18-30(27,28)13-3-1-11(2-4-13)8-21-17(29)20-6-5-15(24)23-14(16(25)26)7-12-9-19-10-22-12/h1-4,9-10,14H,5-8H2,(H,19,22)(H,23,24)(H,25,26)(H2,18,27,28)(H2,20,21,29).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of -0.78, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 10026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).