About benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate
benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 70240968) has the molecular formula C44H37N3O8
and a molecular weight of 735.79 g/mol. Its IUPAC name is benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate |
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| PubChem CID | 70240968 |
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| Molecular Formula | C44H37N3O8 |
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| Molecular Weight | 735.79 g/mol |
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| Exact Mass | 735.26 |
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| IUPAC Name | benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate |
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| SMILES | CC(=O)c1c(Cc2cc(C(=O)OCc3ccccc3)[nH]c2Cc2[nH]c(C(=O)C(=O)c3ccccc3)c(C)c2C(C)=O)[nH]c(C(=O)C(=O)c2ccccc2)c1C |
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| InChI | InChI=1S/C44H37N3O8/c1-24-36(26(3)48)33(46-38(24)42(52)40(50)29-16-10-6-11-17-29)20-31-21-35(44(54)55-23-28-14-8-5-9-15-28)45-32(31)22-34-37(27(4)49)25(2)39(47-34)43(53)41(51)30-18-12-7-13-19-30/h5-19,21,45-47H,20,22-23H2,1-4H3 |
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| InChIKey | HBSGQHKTIOIHBO-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 176.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.79 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate (CID 70240968) is benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate is CC(=O)c1c(Cc2cc(C(=O)OCc3ccccc3)[nH]c2Cc2[nH]c(C(=O)C(=O)c3ccccc3)c(C)c2C(C)=O)[nH]c(C(=O)C(=O)c2ccccc2)c1C.
What is the InChIKey of benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is HBSGQHKTIOIHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3O8/c1-24-36(26(3)48)33(46-38(24)42(52)40(50)29-16-10-6-11-17-29)20-31-21-35(44(54)55-23-28-14-8-5-9-15-28)45-32(31)22-34-37(27(4)49)25(2)39(47-34)43(53)41(51)30-18-12-7-13-19-30/h5-19,21,45-47H,20,22-23H2,1-4H3.
What are the key properties of benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate?
benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 735.79 g/mol, XLogP of 7.36, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,5-bis[[3-acetyl-4-methyl-5-(2-oxo-2-phenylacetyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 70240968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).