About methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate
methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 134995442) has the molecular formula C37H42ClN2O5P
and a molecular weight of 661.18 g/mol. Its IUPAC name is methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
Molecular Properties
| Compound Name | methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate |
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| PubChem CID | 134995442 |
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| Molecular Formula | C37H42ClN2O5P |
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| Molecular Weight | 661.18 g/mol |
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| Exact Mass | 660.25 |
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| IUPAC Name | methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate |
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| SMILES | COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C37H42ClN2O5P/c1-28(2)26-34(36(42)44-3)39-35(41)33(27-29-16-8-4-9-17-29)40-37(43)45-24-25-46(38,30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,28,33-34H,24-27H2,1-3H3,(H,39,41)(H,40,43) |
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| InChIKey | FRFHOMACJGOPFM-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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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 | 14 |
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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 | 661.18 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 134995442) is methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is FRFHOMACJGOPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN2O5P/c1-28(2)26-34(36(42)44-3)39-35(41)33(27-29-16-8-4-9-17-29)40-37(43)45-24-25-46(38,30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32/h4-23,28,33-34H,24-27H2,1-3H3,(H,39,41)(H,40,43).
What are the key properties of methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 661.18 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 134995442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).