About (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide
(2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide (PubChem CID 68921012) has the molecular formula C28H49N7O2
and a molecular weight of 515.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide |
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| PubChem CID | 68921012 |
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| Molecular Formula | C28H49N7O2 |
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| Molecular Weight | 515.75 g/mol |
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| Exact Mass | 515.39 |
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| IUPAC Name | (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide |
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| SMILES | N[C@@H](CCCO)C(=O)NCCC1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1 |
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| InChI | InChI=1S/C28H49N7O2/c29-23(12-9-21-36)27(37)30-16-14-25-24(13-8-20-35(25)22-10-4-3-5-11-22)32-28-31-17-15-26(33-28)34-18-6-1-2-7-19-34/h15,17,22-25,36H,1-14,16,18-21,29H2,(H,30,37)(H,31,32,33)/t23-,24?,25?/m0/s1 |
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| InChIKey | WJZHPAFFYBJMGI-KAVZGVEFSA-N |
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| XLogP | 3.04 |
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| TPSA | 119.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.75 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide?
The IUPAC name of (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide (CID 68921012) is (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide is N[C@@H](CCCO)C(=O)NCCC1C(Nc2nccc(N3CCCCCC3)n2)CCCN1C1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide?
The InChIKey is WJZHPAFFYBJMGI-KAVZGVEFSA-N. The full InChI is InChI=1S/C28H49N7O2/c29-23(12-9-21-36)27(37)30-16-14-25-24(13-8-20-35(25)22-10-4-3-5-11-22)32-28-31-17-15-26(33-28)34-18-6-1-2-7-19-34/h15,17,22-25,36H,1-14,16,18-21,29H2,(H,30,37)(H,31,32,33)/t23-,24?,25?/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide?
(2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide has a molecular weight of 515.75 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-5-hydroxypentanamide is sourced from PubChem (CID 68921012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).