About N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 142634406) has the molecular formula C29H33N5O3
and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide.
Molecular Properties
| Compound Name | N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide |
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| PubChem CID | 142634406 |
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| Molecular Formula | C29H33N5O3 |
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| Molecular Weight | 499.62 g/mol |
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| Exact Mass | 499.26 |
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| IUPAC Name | N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide |
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| SMILES | CC(C)C[C@@H](CNCc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C29H33N5O3/c1-21(2)14-25(17-30-16-24-8-5-7-23-6-3-4-9-28(23)24)32-29(35)15-27-18-31-20-33(27)19-22-10-12-26(13-11-22)34(36)37/h3-13,18,20-21,25,30H,14-17,19H2,1-2H3,(H,32,35)/t25-/m0/s1 |
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| InChIKey | HJCKMPKBXGSIQQ-VWLOTQADSA-N |
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| XLogP | 4.86 |
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| TPSA | 102.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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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 | 499.62 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
The IUPAC name of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide (CID 142634406) is N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
The canonical SMILES for N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide is CC(C)C[C@@H](CNCc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
The InChIKey is HJCKMPKBXGSIQQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-21(2)14-25(17-30-16-24-8-5-7-23-6-3-4-9-28(23)24)32-29(35)15-27-18-31-20-33(27)19-22-10-12-26(13-11-22)34(36)37/h3-13,18,20-21,25,30H,14-17,19H2,1-2H3,(H,32,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide?
N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 142634406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).