About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid (PubChem CID 11296107) has the molecular formula C27H28Cl2N4O6
and a molecular weight of 575.45 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid |
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| PubChem CID | 11296107 |
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| Molecular Formula | C27H28Cl2N4O6 |
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| Molecular Weight | 575.45 g/mol |
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| Exact Mass | 574.14 |
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| IUPAC Name | (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid |
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| SMILES | COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 |
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| InChI | InChI=1S/C27H28Cl2N4O6/c1-38-22-16-30-33(10-9-32-11-13-39-14-12-32)26(35)23(22)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1 |
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| InChIKey | LARLBZSTMWGXMK-NRFANRHFSA-N |
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| XLogP | 2.98 |
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| TPSA | 122.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 575.45 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid (CID 11296107) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid is COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The InChIKey is LARLBZSTMWGXMK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6/c1-38-22-16-30-33(10-9-32-11-13-39-14-12-32)26(35)23(22)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid has a molecular weight of 575.45 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-2-(2-morpholin-4-ylethyl)-3-oxopyridazin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 11296107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).