About 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid
5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid (PubChem CID 20659611) has the molecular formula C37H39N2O8P
and a molecular weight of 670.70 g/mol. Its IUPAC name is 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid.
Molecular Properties
| Compound Name | 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid |
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| PubChem CID | 20659611 |
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| Molecular Formula | C37H39N2O8P |
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| Molecular Weight | 670.70 g/mol |
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| Exact Mass | 670.24 |
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| IUPAC Name | 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid |
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| SMILES | CC(C)CC(NC(=O)COc1ccccc1-c1ccccc1)C(=O)NC(CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C37H39N2O8P/c1-26(2)22-32(38-35(41)25-46-34-21-13-12-20-30(34)27-14-6-3-7-15-27)37(44)39-31(23-36(42)43)33(40)24-47-48(45,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,26,31-32H,22-25H2,1-2H3,(H,38,41)(H,39,44)(H,42,43) |
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| InChIKey | KJDOGEPCIXJPCV-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 148.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 670.70 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid (CID 20659611) is 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid is CC(C)CC(NC(=O)COc1ccccc1-c1ccccc1)C(=O)NC(CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The InChIKey is KJDOGEPCIXJPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2O8P/c1-26(2)22-32(38-35(41)25-46-34-21-13-12-20-30(34)27-14-6-3-7-15-27)37(44)39-31(23-36(42)43)33(40)24-47-48(45,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,26,31-32H,22-25H2,1-2H3,(H,38,41)(H,39,44)(H,42,43).
What are the key properties of 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid has a molecular weight of 670.70 g/mol, XLogP of 4.74, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20659611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).