About 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid
3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid (PubChem CID 58672728) has the molecular formula C44H44N2O5
and a molecular weight of 680.85 g/mol. Its IUPAC name is 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid |
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| PubChem CID | 58672728 |
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| Molecular Formula | C44H44N2O5 |
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| Molecular Weight | 680.85 g/mol |
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| Exact Mass | 680.33 |
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| IUPAC Name | 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid |
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| SMILES | O=Cc1ccc(C(c2ccccc2)(c2ccccc2)N(CCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCC(=O)O)cc1 |
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| InChI | InChI=1S/C44H44N2O5/c47-31-33-23-25-36(26-24-33)44(34-15-5-3-6-16-34,35-17-7-4-8-18-35)46(30-27-42(48)49)29-14-2-1-13-28-45-43(50)51-32-41-39-21-11-9-19-37(39)38-20-10-12-22-40(38)41/h3-12,15-26,31,41H,1-2,13-14,27-30,32H2,(H,45,50)(H,48,49) |
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| InChIKey | JCPBTORVSKPKAI-UHFFFAOYSA-N |
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| XLogP | 8.67 |
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| TPSA | 95.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.85 |
| LogP ≤ 5 | 8.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid?
The IUPAC name of 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid (CID 58672728) is 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid?
The canonical SMILES for 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid is O=Cc1ccc(C(c2ccccc2)(c2ccccc2)N(CCCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCC(=O)O)cc1.
What is the InChIKey of 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid?
The InChIKey is JCPBTORVSKPKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O5/c47-31-33-23-25-36(26-24-33)44(34-15-5-3-6-16-34,35-17-7-4-8-18-35)46(30-27-42(48)49)29-14-2-1-13-28-45-43(50)51-32-41-39-21-11-9-19-37(39)38-20-10-12-22-40(38)41/h3-12,15-26,31,41H,1-2,13-14,27-30,32H2,(H,45,50)(H,48,49).
What are the key properties of 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid?
3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid has a molecular weight of 680.85 g/mol, XLogP of 8.67, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl-[(4-formylphenyl)-diphenylmethyl]amino]propanoic acid is sourced from PubChem (CID 58672728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).