About [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate (PubChem CID 46703202) has the molecular formula C44H38N2O5
and a molecular weight of 674.80 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate.
Molecular Properties
| Compound Name | [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate |
|---|
| PubChem CID | 46703202 |
|---|
| Molecular Formula | C44H38N2O5 |
|---|
| Molecular Weight | 674.80 g/mol |
|---|
| Exact Mass | 674.28 |
|---|
| IUPAC Name | [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate |
|---|
| SMILES | O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21 |
|---|
| InChI | InChI=1S/C44H38N2O5/c47-42(45-35(26-30-13-3-1-4-14-30)28-50-43(48)33-16-5-2-6-17-33)41(27-31-23-24-32-15-7-8-18-34(32)25-31)46-44(49)51-29-40-38-21-11-9-19-36(38)37-20-10-12-22-39(37)40/h1-25,35,40-41H,26-29H2,(H,45,47)(H,46,49)/t35-,41+/m1/s1 |
|---|
| InChIKey | BOFAFUDNNLNAMY-OCUJDILZSA-N |
|---|
| XLogP | 7.87 |
|---|
| TPSA | 93.73 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 674.80 |
| LogP ≤ 5 | 7.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate?
The IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate (CID 46703202) is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate?
The canonical SMILES for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate is O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate?
The InChIKey is BOFAFUDNNLNAMY-OCUJDILZSA-N. The full InChI is InChI=1S/C44H38N2O5/c47-42(45-35(26-30-13-3-1-4-14-30)28-50-43(48)33-16-5-2-6-17-33)41(27-31-23-24-32-15-7-8-18-34(32)25-31)46-44(49)51-29-40-38-21-11-9-19-36(38)37-20-10-12-22-39(37)40/h1-25,35,40-41H,26-29H2,(H,45,47)(H,46,49)/t35-,41+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate?
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate has a molecular weight of 674.80 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropyl] benzoate is sourced from PubChem (CID 46703202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).