About (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid
(3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid (PubChem CID 59916452) has the molecular formula C23H30N6O4
and a molecular weight of 454.53 g/mol. Its IUPAC name is (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid |
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| PubChem CID | 59916452 |
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| Molecular Formula | C23H30N6O4 |
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| Molecular Weight | 454.53 g/mol |
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| Exact Mass | 454.23 |
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| IUPAC Name | (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid |
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| SMILES | COc1ncc([C@H](CC(=O)O)N2CCN(CCCc3cccc(NCC4CC4)n3)C2=O)cn1 |
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| InChI | InChI=1S/C23H30N6O4/c1-33-22-25-14-17(15-26-22)19(12-21(30)31)29-11-10-28(23(29)32)9-3-5-18-4-2-6-20(27-18)24-13-16-7-8-16/h2,4,6,14-16,19H,3,5,7-13H2,1H3,(H,24,27)(H,30,31)/t19-/m0/s1 |
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| InChIKey | LQQQZYUQTUYVDF-IBGZPJMESA-N |
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| XLogP | 2.59 |
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| TPSA | 120.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.53 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid (CID 59916452) is (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid is COc1ncc([C@H](CC(=O)O)N2CCN(CCCc3cccc(NCC4CC4)n3)C2=O)cn1.
What is the InChIKey of (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid?
The InChIKey is LQQQZYUQTUYVDF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N6O4/c1-33-22-25-14-17(15-26-22)19(12-21(30)31)29-11-10-28(23(29)32)9-3-5-18-4-2-6-20(27-18)24-13-16-7-8-16/h2,4,6,14-16,19H,3,5,7-13H2,1H3,(H,24,27)(H,30,31)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid?
(3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[3-[6-(cyclopropylmethylamino)-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 59916452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).