About (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
(2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 11800819) has the molecular formula C26H29N7O5S
and a molecular weight of 551.63 g/mol. Its IUPAC name is (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid |
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| PubChem CID | 11800819 |
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| Molecular Formula | C26H29N7O5S |
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| Molecular Weight | 551.63 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid |
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| SMILES | O=C(NC[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)O)c1ccc2c(cnn2CCCNc2ccccn2)c1 |
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| InChI | InChI=1S/C26H29N7O5S/c34-25(29-18-22(26(35)36)32-39(37,38)31-16-19-7-2-1-3-8-19)20-10-11-23-21(15-20)17-30-33(23)14-6-13-28-24-9-4-5-12-27-24/h1-5,7-12,15,17,22,31-32H,6,13-14,16,18H2,(H,27,28)(H,29,34)(H,35,36)/t22-/m0/s1 |
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| InChIKey | YFYOBLXHHFKNOF-QFIPXVFZSA-N |
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| XLogP | 1.74 |
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| TPSA | 167.34 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.63 |
| LogP ≤ 5 | 1.74 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 11800819) is (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)O)c1ccc2c(cnn2CCCNc2ccccn2)c1.
What is the InChIKey of (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The InChIKey is YFYOBLXHHFKNOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N7O5S/c34-25(29-18-22(26(35)36)32-39(37,38)31-16-19-7-2-1-3-8-19)20-10-11-23-21(15-20)17-30-33(23)14-6-13-28-24-9-4-5-12-27-24/h1-5,7-12,15,17,22,31-32H,6,13-14,16,18H2,(H,27,28)(H,29,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
(2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 551.63 g/mol, XLogP of 1.74, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfamoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11800819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).