About [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 42630939) has the molecular formula C39H36N2O5
and a molecular weight of 612.73 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate.
Molecular Properties
| Compound Name | [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate |
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| PubChem CID | 42630939 |
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| Molecular Formula | C39H36N2O5 |
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| Molecular Weight | 612.73 g/mol |
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| Exact Mass | 612.26 |
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| IUPAC Name | [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate |
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| SMILES | CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21 |
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| InChI | InChI=1S/C39H36N2O5/c1-26(42)45-24-31(22-27-11-3-2-4-12-27)40-38(43)37(23-28-19-20-29-13-5-6-14-30(29)21-28)41-39(44)46-25-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h2-21,31,36-37H,22-25H2,1H3,(H,40,43)(H,41,44)/t31-,37-/m0/s1 |
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| InChIKey | WFPQZPPUQXPSFF-WOGQQFDQSA-N |
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| XLogP | 6.58 |
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| TPSA | 93.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.73 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate (CID 42630939) is [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is WFPQZPPUQXPSFF-WOGQQFDQSA-N. The full InChI is InChI=1S/C39H36N2O5/c1-26(42)45-24-31(22-27-11-3-2-4-12-27)40-38(43)37(23-28-19-20-29-13-5-6-14-30(29)21-28)41-39(44)46-25-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h2-21,31,36-37H,22-25H2,1H3,(H,40,43)(H,41,44)/t31-,37-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate?
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 612.73 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 42630939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).