About [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate (PubChem CID 46938283) has the molecular formula C38H38F2N4O6
and a molecular weight of 684.74 g/mol. Its IUPAC name is [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate.
Molecular Properties
| Compound Name | [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate |
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| PubChem CID | 46938283 |
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| Molecular Formula | C38H38F2N4O6 |
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| Molecular Weight | 684.74 g/mol |
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| Exact Mass | 684.28 |
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| IUPAC Name | [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate |
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| SMILES | NCC(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)cccc3c2)CC12CC2 |
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| InChI | InChI=1S/C38H38F2N4O6/c39-25-5-7-26(8-6-25)42-35(46)38(15-16-38)36(47)43-27-9-12-32(30(40)20-27)49-31-4-1-3-24-19-28(10-11-29(24)31)48-18-2-17-44-22-33(50-34(45)21-41)37(23-44)13-14-37/h1,3-12,19-20,33H,2,13-18,21-23,41H2,(H,42,46)(H,43,47) |
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| InChIKey | RTZOPRIINVJJQF-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 132.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 684.74 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
The IUPAC name of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate (CID 46938283) is [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate.
What is the SMILES notation for [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
The canonical SMILES for [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate is NCC(=O)OC1CN(CCCOc2ccc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)cccc3c2)CC12CC2.
What is the InChIKey of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
The InChIKey is RTZOPRIINVJJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O6/c39-25-5-7-26(8-6-25)42-35(46)38(15-16-38)36(47)43-27-9-12-32(30(40)20-27)49-31-4-1-3-24-19-28(10-11-29(24)31)48-18-2-17-44-22-33(50-34(45)21-41)37(23-44)13-14-37/h1,3-12,19-20,33H,2,13-18,21-23,41H2,(H,42,46)(H,43,47).
What are the key properties of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate has a molecular weight of 684.74 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]naphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate is sourced from PubChem (CID 46938283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).