About (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
(2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide (PubChem CID 15487534) has the molecular formula C31H46N4O3
and a molecular weight of 522.73 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide.
Molecular Properties
| Compound Name | (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide |
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| PubChem CID | 15487534 |
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| Molecular Formula | C31H46N4O3 |
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| Molecular Weight | 522.73 g/mol |
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| Exact Mass | 522.36 |
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| IUPAC Name | (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide |
|---|
| SMILES | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)C |
|---|
| InChI | InChI=1S/C31H46N4O3/c1-24(2)21-29(34(3)4)31(37)33-28(30(36)32-17-20-35-18-9-6-10-19-35)22-25-13-15-27(16-14-25)38-23-26-11-7-5-8-12-26/h5,7-8,11-16,24,28-29H,6,9-10,17-23H2,1-4H3,(H,32,36)(H,33,37)/t28-,29-/m0/s1 |
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| InChIKey | KSYCSMCFFBSOBZ-VMPREFPWSA-N |
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| XLogP | 3.87 |
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| TPSA | 73.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 522.73 |
| LogP ≤ 5 | 3.87 |
| 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-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide (CID 15487534) is (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
The InChIKey is KSYCSMCFFBSOBZ-VMPREFPWSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-24(2)21-29(34(3)4)31(37)33-28(30(36)32-17-20-35-18-9-6-10-19-35)22-25-13-15-27(16-14-25)38-23-26-11-7-5-8-12-26/h5,7-8,11-16,24,28-29H,6,9-10,17-23H2,1-4H3,(H,32,36)(H,33,37)/t28-,29-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide?
(2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide has a molecular weight of 522.73 g/mol, XLogP of 3.87, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 15487534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).