About N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide
N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide (PubChem CID 66785187) has the molecular formula C32H38N6O3
and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide |
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| PubChem CID | 66785187 |
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| Molecular Formula | C32H38N6O3 |
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| Molecular Weight | 554.70 g/mol |
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| Exact Mass | 554.30 |
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| IUPAC Name | N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide |
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| SMILES | CC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(=O)[nH]c4)cc3)C2)nc2c(C)cccc21 |
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| InChI | InChI=1S/C32H38N6O3/c1-21-5-3-7-28-31(21)36-32(38(28)16-14-34-22(2)39)26-6-4-15-37(20-26)30(41)18-27(33)17-23-8-10-24(11-9-23)25-12-13-29(40)35-19-25/h3,5,7-13,19,26-27H,4,6,14-18,20,33H2,1-2H3,(H,34,39)(H,35,40) |
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| InChIKey | GLVGLZJNEYZWRM-UHFFFAOYSA-N |
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| XLogP | 3.50 |
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| TPSA | 126.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.70 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide (CID 66785187) is N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide is CC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(=O)[nH]c4)cc3)C2)nc2c(C)cccc21.
What is the InChIKey of N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide?
The InChIKey is GLVGLZJNEYZWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-21-5-3-7-28-31(21)36-32(38(28)16-14-34-22(2)39)26-6-4-15-37(20-26)30(41)18-27(33)17-23-8-10-24(11-9-23)25-12-13-29(40)35-19-25/h3,5,7-13,19,26-27H,4,6,14-18,20,33H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide?
N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide has a molecular weight of 554.70 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 66785187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).