About N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide (PubChem CID 11678241) has the molecular formula C27H31N5O5S
and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide |
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| PubChem CID | 11678241 |
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| Molecular Formula | C27H31N5O5S |
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| Molecular Weight | 537.64 g/mol |
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| Exact Mass | 537.20 |
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| IUPAC Name | N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide |
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| SMILES | CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O |
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| InChI | InChI=1S/C27H31N5O5S/c1-18(2)16-22(31-26(34)20-10-5-8-19-9-6-14-29-25(19)20)27(35)30-21-11-7-15-32(17-23(21)33)38(36,37)24-12-3-4-13-28-24/h3-6,8-10,12-14,18,21-22H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,22-/m0/s1 |
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| InChIKey | OZNGVEHEJAXJKC-VXKWHMMOSA-N |
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| XLogP | 2.31 |
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| TPSA | 138.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.64 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide (CID 11678241) is N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide is CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide?
The InChIKey is OZNGVEHEJAXJKC-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-18(2)16-22(31-26(34)20-10-5-8-19-9-6-14-29-25(19)20)27(35)30-21-11-7-15-32(17-23(21)33)38(36,37)24-12-3-4-13-28-24/h3-6,8-10,12-14,18,21-22H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 11678241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).