About (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid (PubChem CID 122447243) has the molecular formula C31H37BrN4O4S
and a molecular weight of 641.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid |
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| PubChem CID | 122447243 |
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| Molecular Formula | C31H37BrN4O4S |
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| Molecular Weight | 641.63 g/mol |
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| Exact Mass | 640.17 |
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| IUPAC Name | (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid |
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| SMILES | CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CCC[C@@]2(C(=O)O)C(C)(C)C)s1 |
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| InChI | InChI=1S/C31H37BrN4O4S/c1-29(2,3)24-13-12-23(41-24)26(37)35-22(27(38)36-15-7-14-31(36,28(39)40)30(4,5)6)16-19-8-10-20(11-9-19)25-33-17-21(32)18-34-25/h8-13,17-18,22H,7,14-16H2,1-6H3,(H,35,37)(H,39,40)/t22-,31+/m0/s1 |
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| InChIKey | CNYIQBRUSBVAKS-WKRVVKTRSA-N |
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| XLogP | 6.10 |
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| TPSA | 112.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.63 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid (CID 122447243) is (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)N2CCC[C@@]2(C(=O)O)C(C)(C)C)s1.
What is the InChIKey of (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid?
The InChIKey is CNYIQBRUSBVAKS-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H37BrN4O4S/c1-29(2,3)24-13-12-23(41-24)26(37)35-22(27(38)36-15-7-14-31(36,28(39)40)30(4,5)6)16-19-8-10-20(11-9-19)25-33-17-21(32)18-34-25/h8-13,17-18,22H,7,14-16H2,1-6H3,(H,35,37)(H,39,40)/t22-,31+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid has a molecular weight of 641.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]-2-tert-butylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122447243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).