About (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (PubChem CID 15487538) has the molecular formula C33H49N3O3
and a molecular weight of 535.77 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.
Molecular Properties
| Compound Name | (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide |
|---|
| PubChem CID | 15487538 |
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| Molecular Formula | C33H49N3O3 |
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| Molecular Weight | 535.77 g/mol |
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| Exact Mass | 535.38 |
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| IUPAC Name | (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide |
|---|
| SMILES | CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1 |
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| InChI | InChI=1S/C33H49N3O3/c1-25(2)18-21-35(5)31(22-26(3)4)32(37)34-30(33(38)36-19-10-7-11-20-36)23-27-14-16-29(17-15-27)39-24-28-12-8-6-9-13-28/h6,8-9,12-17,25-26,30-31H,7,10-11,18-24H2,1-5H3,(H,34,37)/t30-,31-/m0/s1 |
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| InChIKey | VLMCGHLIULXVBE-CONSDPRKSA-N |
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| XLogP | 5.70 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 535.77 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (CID 15487538) is (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The InChIKey is VLMCGHLIULXVBE-CONSDPRKSA-N. The full InChI is InChI=1S/C33H49N3O3/c1-25(2)18-21-35(5)31(22-26(3)4)32(37)34-30(33(38)36-19-10-7-11-20-36)23-27-14-16-29(17-15-27)39-24-28-12-8-6-9-13-28/h6,8-9,12-17,25-26,30-31H,7,10-11,18-24H2,1-5H3,(H,34,37)/t30-,31-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide has a molecular weight of 535.77 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is sourced from PubChem (CID 15487538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).