About (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid
(2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (PubChem CID 170587512) has the molecular formula C30H30FN3O4
and a molecular weight of 515.59 g/mol. Its IUPAC name is (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid |
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| PubChem CID | 170587512 |
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| Molecular Formula | C30H30FN3O4 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.22 |
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| IUPAC Name | (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid |
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| SMILES | COc1cnc(CN(C)C)cc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12 |
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| InChI | InChI=1S/C30H30FN3O4/c1-18-8-5-13-25(31)28(18)29(35)33-26(30(36)37)14-19-9-6-11-22-21(19)10-7-12-23(22)24-15-20(17-34(2)3)32-16-27(24)38-4/h5-13,15-16,26H,14,17H2,1-4H3,(H,33,35)(H,36,37)/t26-/m0/s1 |
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| InChIKey | ZFODXQTWDFKEBC-SANMLTNESA-N |
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| XLogP | 4.85 |
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| TPSA | 91.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.59 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid (CID 170587512) is (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is COc1cnc(CN(C)C)cc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is ZFODXQTWDFKEBC-SANMLTNESA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-18-8-5-13-25(31)28(18)29(35)33-26(30(36)37)14-19-9-6-11-22-21(19)10-7-12-23(22)24-15-20(17-34(2)3)32-16-27(24)38-4/h5-13,15-16,26H,14,17H2,1-4H3,(H,33,35)(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid?
(2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[2-[(dimethylamino)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[(2-fluoro-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 170587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).