About (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
(3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 23645263) has the molecular formula C27H34FN3O5S
and a molecular weight of 531.65 g/mol. Its IUPAC name is (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid |
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| PubChem CID | 23645263 |
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| Molecular Formula | C27H34FN3O5S |
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| Molecular Weight | 531.65 g/mol |
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| Exact Mass | 531.22 |
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| IUPAC Name | (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid |
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| SMILES | CC(C)CN(CC(C)C)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1 |
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| InChI | InChI=1S/C27H34FN3O5S/c1-17(2)13-31(14-18(3)4)27(36)21-9-20(11-29-12-21)26(35)30-23(10-25(33)34)24(32)16-37-15-19-5-7-22(28)8-6-19/h5-9,11-12,17-18,23H,10,13-16H2,1-4H3,(H,30,35)(H,33,34)/t23-/m0/s1 |
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| InChIKey | JLRKVFBOTOPQED-QHCPKHFHSA-N |
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| XLogP | 4.05 |
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| TPSA | 116.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.65 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 23645263) is (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is CC(C)CN(CC(C)C)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is JLRKVFBOTOPQED-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34FN3O5S/c1-17(2)13-31(14-18(3)4)27(36)21-9-20(11-29-12-21)26(35)30-23(10-25(33)34)24(32)16-37-15-19-5-7-22(28)8-6-19/h5-9,11-12,17-18,23H,10,13-16H2,1-4H3,(H,30,35)(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
(3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 531.65 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[bis(2-methylpropyl)carbamoyl]pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 23645263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).