About N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide
N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide (PubChem CID 71463534) has the molecular formula C33H35N5O4
and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide |
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| PubChem CID | 71463534 |
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| Molecular Formula | C33H35N5O4 |
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| Molecular Weight | 565.67 g/mol |
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| Exact Mass | 565.27 |
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| IUPAC Name | N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide |
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| SMILES | CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1 |
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| InChI | InChI=1S/C33H35N5O4/c1-21(2)17-29(38-32(41)28-15-14-24-10-4-5-13-27(24)37-28)33(42)36-22(3)30(39)20-35-31(40)19-23-9-8-11-25(18-23)26-12-6-7-16-34-26/h4-16,18,21-22,29H,17,19-20H2,1-3H3,(H,35,40)(H,36,42)(H,38,41)/t22?,29-/m0/s1 |
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| InChIKey | GKHDIXXOXGBNGG-JKDDQTOVSA-N |
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| XLogP | 3.87 |
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| TPSA | 130.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.67 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide (CID 71463534) is N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
The InChIKey is GKHDIXXOXGBNGG-JKDDQTOVSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-21(2)17-29(38-32(41)28-15-14-24-10-4-5-13-27(24)37-28)33(42)36-22(3)30(39)20-35-31(40)19-23-9-8-11-25(18-23)26-12-6-7-16-34-26/h4-16,18,21-22,29H,17,19-20H2,1-3H3,(H,35,40)(H,36,42)(H,38,41)/t22?,29-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]pentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 71463534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).