Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
C49H50N3O10P — CID 165116983
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@](C)(Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H50N3O10P/c1-37(50-48(55)59-34-40-22-12-5-13-23-40)46(53)51-52-49(2,47(54)58-33-39-20-10-4-11-21-39)31-43-28-29-44(45(30-43)57-32-38-18-8-3-9-19-38)62-63(56,60-35-41-24-14-6-15-25-41)61-36-42-26-16-7-17-27-42/h3-30,37,52H,31-36H2,1-2H3,(H,50,55)(H,51,53)/t37-,49-/m0/s1
InChIKeyPPOAFCOWCNHBDG-HNKXTRRSSA-N
MW871.92 g/mol
LogP9.17
Rot. Bonds22
About Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate (PubChem CID 165116983) has the molecular formula C49H50N3O10P and a molecular weight of 871.92 g/mol. Its IUPAC name is benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate.
Molecular Properties
| Compound Name | Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate |
|---|---|
| PubChem CID | 165116983 |
| Molecular Formula | C49H50N3O10P |
| Molecular Weight | 871.92 g/mol |
| Exact Mass | 871.32 |
| IUPAC Name | benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate |
| SMILES | C[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@](C)(Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1 |
| InChI | InChI=1S/C49H50N3O10P/c1-37(50-48(55)59-34-40-22-12-5-13-23-40)46(53)51-52-49(2,47(54)58-33-39-20-10-4-11-21-39)31-43-28-29-44(45(30-43)57-32-38-18-8-3-9-19-38)62-63(56,60-35-41-24-14-6-15-25-41)61-36-42-26-16-7-17-27-42/h3-30,37,52H,31-36H2,1-2H3,(H,50,55)(H,51,53)/t37-,49-/m0/s1 |
| InChIKey | PPOAFCOWCNHBDG-HNKXTRRSSA-N |
| XLogP | 9.17 |
| TPSA | 159.75 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 63 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 871.92 |
| LogP ≤ 5 | 9.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
The IUPAC name of Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate (CID 165116983) is benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate.
What is the SMILES notation for Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
The canonical SMILES for Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NN[C@@](C)(Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
The InChIKey is PPOAFCOWCNHBDG-HNKXTRRSSA-N. The full InChI is InChI=1S/C49H50N3O10P/c1-37(50-48(55)59-34-40-22-12-5-13-23-40)46(53)51-52-49(2,47(54)58-33-39-20-10-4-11-21-39)31-43-28-29-44(45(30-43)57-32-38-18-8-3-9-19-38)62-63(56,60-35-41-24-14-6-15-25-41)61-36-42-26-16-7-17-27-42/h3-30,37,52H,31-36H2,1-2H3,(H,50,55)(H,51,53)/t37-,49-/m0/s1.
What are the key properties of Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate?
Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate has a molecular weight of 871.92 g/mol, XLogP of 9.17, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate is sourced from PubChem (CID 165116983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165116983 — identifiers, structure, computed properties (public domain)
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