About N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide
N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide (PubChem CID 71463535) has the molecular formula C36H33N5O4
and a molecular weight of 599.69 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide |
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| PubChem CID | 71463535 |
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| Molecular Formula | C36H33N5O4 |
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| Molecular Weight | 599.69 g/mol |
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| Exact Mass | 599.25 |
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| IUPAC Name | N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide |
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| SMILES | CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1 |
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| InChI | InChI=1S/C36H33N5O4/c1-24(33(42)23-38-34(43)22-26-12-9-14-28(20-26)29-15-7-8-19-37-29)39-36(45)32(21-25-10-3-2-4-11-25)41-35(44)31-18-17-27-13-5-6-16-30(27)40-31/h2-20,24,32H,21-23H2,1H3,(H,38,43)(H,39,45)(H,41,44)/t24?,32-/m0/s1 |
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| InChIKey | ZRXIUMYAXSVUSM-TWAVRPEISA-N |
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| XLogP | 4.07 |
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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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 599.69 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide (CID 71463535) is N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)C(=O)CNC(=O)Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide?
The InChIKey is ZRXIUMYAXSVUSM-TWAVRPEISA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(33(42)23-38-34(43)22-26-12-9-14-28(20-26)29-15-7-8-19-37-29)39-36(45)32(21-25-10-3-2-4-11-25)41-35(44)31-18-17-27-13-5-6-16-30(27)40-31/h2-20,24,32H,21-23H2,1H3,(H,38,43)(H,39,45)(H,41,44)/t24?,32-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 71463535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).