About (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 177291935) has the molecular formula C33H34FN3O4
and a molecular weight of 555.65 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid |
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| PubChem CID | 177291935 |
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| Molecular Formula | C33H34FN3O4 |
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| Molecular Weight | 555.65 g/mol |
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| Exact Mass | 555.25 |
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| IUPAC Name | (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid |
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| SMILES | COc1c(CN2CCCCC2)ccnc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12 |
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| InChI | InChI=1S/C33H34FN3O4/c1-21-9-6-14-27(34)29(21)32(38)36-28(33(39)40)19-22-10-7-12-25-24(22)11-8-13-26(25)30-31(41-2)23(15-16-35-30)20-37-17-4-3-5-18-37/h6-16,28H,3-5,17-20H2,1-2H3,(H,36,38)(H,39,40)/t28-/m0/s1 |
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| InChIKey | MBGVCIADDQXMCU-NDEPHWFRSA-N |
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| XLogP | 5.77 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 555.65 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid (CID 177291935) is (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid is COc1c(CN2CCCCC2)ccnc1-c1cccc2c(C[C@H](NC(=O)c3c(C)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The InChIKey is MBGVCIADDQXMCU-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-21-9-6-14-27(34)29(21)32(38)36-28(33(39)40)19-22-10-7-12-25-24(22)11-8-13-26(25)30-31(41-2)23(15-16-35-30)20-37-17-4-3-5-18-37/h6-16,28H,3-5,17-20H2,1-2H3,(H,36,38)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 555.65 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).