About (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid
(2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid (PubChem CID 21025243) has the molecular formula C28H30N4O6S
and a molecular weight of 550.64 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid |
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| PubChem CID | 21025243 |
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| Molecular Formula | C28H30N4O6S |
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| Molecular Weight | 550.64 g/mol |
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| Exact Mass | 550.19 |
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| IUPAC Name | (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid |
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| SMILES | Cc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCN2)[C@@](C)(Cc2ccc(NC(=O)c3ccncc3)cc2)C(=O)O)cc1 |
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| InChI | InChI=1S/C28H30N4O6S/c1-19-5-11-23(12-6-19)39(37,38)32(26(34)24-4-3-15-30-24)28(2,27(35)36)18-20-7-9-22(10-8-20)31-25(33)21-13-16-29-17-14-21/h5-14,16-17,24,30H,3-4,15,18H2,1-2H3,(H,31,33)(H,35,36)/t24-,28-/m0/s1 |
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| InChIKey | FCNURUAHTMZZEC-CUBQBAPOSA-N |
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| XLogP | 3.00 |
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| TPSA | 145.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 550.64 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid (CID 21025243) is (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CCCN2)[C@@](C)(Cc2ccc(NC(=O)c3ccncc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is FCNURUAHTMZZEC-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-19-5-11-23(12-6-19)39(37,38)32(26(34)24-4-3-15-30-24)28(2,27(35)36)18-20-7-9-22(10-8-20)31-25(33)21-13-16-29-17-14-21/h5-14,16-17,24,30H,3-4,15,18H2,1-2H3,(H,31,33)(H,35,36)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 550.64 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(4-methylphenyl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 21025243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).