About methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (PubChem CID 144880761) has the molecular formula C29H26ClN5O4
and a molecular weight of 544.01 g/mol. Its IUPAC name is methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate |
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| PubChem CID | 144880761 |
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| Molecular Formula | C29H26ClN5O4 |
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| Molecular Weight | 544.01 g/mol |
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| Exact Mass | 543.17 |
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| IUPAC Name | methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate |
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| SMILES | [H]/N=C(\C(=O)NC(C(=O)OC)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1N |
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| InChI | InChI=1S/C29H26ClN5O4/c1-39-29(38)27(34-28(37)26(32)23-14-22(30)9-10-24(23)31)21-13-20(15-33-16-21)12-18-5-7-19(8-6-18)17-35-11-3-2-4-25(35)36/h2-11,13-16,27,32H,12,17,31H2,1H3,(H,34,37)/b32-26- |
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| InChIKey | DPSGWOJXKBZBTO-FSRJSHLRSA-N |
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| XLogP | 3.52 |
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| TPSA | 140.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.01 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (CID 144880761) is methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is [H]/N=C(\C(=O)NC(C(=O)OC)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1N.
What is the InChIKey of methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The InChIKey is DPSGWOJXKBZBTO-FSRJSHLRSA-N. The full InChI is InChI=1S/C29H26ClN5O4/c1-39-29(38)27(34-28(37)26(32)23-14-22(30)9-10-24(23)31)21-13-20(15-33-16-21)12-18-5-7-19(8-6-18)17-35-11-3-2-4-25(35)36/h2-11,13-16,27,32H,12,17,31H2,1H3,(H,34,37)/b32-26-.
What are the key properties of methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate has a molecular weight of 544.01 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is sourced from PubChem (CID 144880761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).