About 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide
2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide (PubChem CID 139269255) has the molecular formula C19H30N10O6S2
and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide.
Molecular Properties
| Compound Name | 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide |
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| PubChem CID | 139269255 |
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| Molecular Formula | C19H30N10O6S2 |
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| Molecular Weight | 558.65 g/mol |
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| Exact Mass | 558.18 |
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| IUPAC Name | 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide |
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| SMILES | NCCNS(=O)(=O)c1ccc(-c2cccc(C(=O)NC[C@H](N)CO)c2N)c(C2NNNN2)c1S(N)(=O)=O |
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| InChI | InChI=1S/C19H30N10O6S2/c20-6-7-25-37(34,35)14-5-4-11(15(17(14)36(23,32)33)18-26-28-29-27-18)12-2-1-3-13(16(12)22)19(31)24-8-10(21)9-30/h1-5,10,18,25-30H,6-9,20-22H2,(H,24,31)(H2,23,32,33)/t10-/m0/s1 |
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| InChIKey | WYHWFXZMKFOJHF-JTQLQIEISA-N |
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| XLogP | -4.01 |
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| TPSA | 281.84 Ų |
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| H-Bond Donors | 11 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 558.65 |
| LogP ≤ 5 | -4.01 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?
The IUPAC name of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide (CID 139269255) is 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide.
What is the SMILES notation for 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?
The canonical SMILES for 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide is NCCNS(=O)(=O)c1ccc(-c2cccc(C(=O)NC[C@H](N)CO)c2N)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?
The InChIKey is WYHWFXZMKFOJHF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H30N10O6S2/c20-6-7-25-37(34,35)14-5-4-11(15(17(14)36(23,32)33)18-26-28-29-27-18)12-2-1-3-13(16(12)22)19(31)24-8-10(21)9-30/h1-5,10,18,25-30H,6-9,20-22H2,(H,24,31)(H2,23,32,33)/t10-/m0/s1.
What are the key properties of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?
2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide has a molecular weight of 558.65 g/mol, XLogP of -4.01, 11 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide is sourced from PubChem (CID 139269255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).