About [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid (PubChem CID 10627296) has the molecular formula C28H26N5O4P
and a molecular weight of 527.52 g/mol. Its IUPAC name is [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid.
Molecular Properties
| Compound Name | [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid |
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| PubChem CID | 10627296 |
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| Molecular Formula | C28H26N5O4P |
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| Molecular Weight | 527.52 g/mol |
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| Exact Mass | 527.17 |
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| IUPAC Name | [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid |
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| SMILES | O=P(O)(O)[C@@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1 |
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| InChI | InChI=1S/C28H26N5O4P/c34-38(35,36)27(15-13-20-8-5-7-19-6-1-2-9-21(19)20)29-24(28-30-32-33-31-28)16-18-12-14-23-22-10-3-4-11-25(22)37-26(23)17-18/h1-12,14,17,24,27,29H,13,15-16H2,(H2,34,35,36)(H,30,31,32,33)/t24-,27-/m0/s1 |
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| InChIKey | TUPJIGTXAYPCTF-IGKIAQTJSA-N |
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| XLogP | 5.26 |
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| TPSA | 137.16 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.52 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
The IUPAC name of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid (CID 10627296) is [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
The canonical SMILES for [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid is O=P(O)(O)[C@@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1.
What is the InChIKey of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
The InChIKey is TUPJIGTXAYPCTF-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H26N5O4P/c34-38(35,36)27(15-13-20-8-5-7-19-6-1-2-9-21(19)20)29-24(28-30-32-33-31-28)16-18-12-14-23-22-10-3-4-11-25(22)37-26(23)17-18/h1-12,14,17,24,27,29H,13,15-16H2,(H2,34,35,36)(H,30,31,32,33)/t24-,27-/m0/s1.
What are the key properties of [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid?
[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid has a molecular weight of 527.52 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid is sourced from PubChem (CID 10627296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).