(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid

C22H24N6O5S2 — CID 10625697

About (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10625697) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10625697
• Molecular Formula: C22H24N6O5S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.12
• IUPAC Name: (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C22H24N6O5S2/c23-35(32,33)17-8-6-15(7-9-17)26-22(34)28-18(11-16-12-24-13-25-16)20(29)27-19(21(30)31)10-14-4-2-1-3-5-14/h1-9,12-13,18-19H,10-11H2,(H,24,25)(H,27,29)(H,30,31)(H2,23,32,33)(H2,26,28,34)/t18-,19-/m0/s1
• InChIKey: XNOCKRPGZKAOEL-OALUTQOASA-N
• XLogP: 0.77
• TPSA: 179.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid (CID 10625697) is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid is NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is XNOCKRPGZKAOEL-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N6O5S2/c23-35(32,33)17-8-6-15(7-9-17)26-22(34)28-18(11-16-12-24-13-25-16)20(29)27-19(21(30)31)10-14-4-2-1-3-5-14/h1-9,12-13,18-19H,10-11H2,(H,24,25)(H,27,29)(H,30,31)(H2,23,32,33)(H2,26,28,34)/t18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 516.61 g/mol, XLogP of 0.77, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10625697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).