About (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
(4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 162677913) has the molecular formula C27H29BrClN3O3
and a molecular weight of 558.90 g/mol. Its IUPAC name is (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
Molecular Properties
| Compound Name | (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid |
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| PubChem CID | 162677913 |
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| Molecular Formula | C27H29BrClN3O3 |
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| Molecular Weight | 558.90 g/mol |
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| Exact Mass | 557.11 |
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| IUPAC Name | (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid |
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| SMILES | Cc1c(N2CCC[C@H]2C)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl |
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| InChI | InChI=1S/C27H29BrClN3O3/c1-16-6-5-13-32(16)26-17(2)25(21-14-19(28)10-11-23(21)31-26)27(35)30-15-18(9-12-24(33)34)20-7-3-4-8-22(20)29/h3-4,7-8,10-11,14,16,18H,5-6,9,12-13,15H2,1-2H3,(H,30,35)(H,33,34)/t16-,18+/m1/s1 |
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| InChIKey | QBZITSMJFHIWMM-AEFFLSMTSA-N |
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| XLogP | 6.33 |
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| TPSA | 82.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.90 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 162677913) is (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CCC[C@H]2C)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is QBZITSMJFHIWMM-AEFFLSMTSA-N. The full InChI is InChI=1S/C27H29BrClN3O3/c1-16-6-5-13-32(16)26-17(2)25(21-14-19(28)10-11-23(21)31-26)27(35)30-15-18(9-12-24(33)34)20-7-3-4-8-22(20)29/h3-4,7-8,10-11,14,16,18H,5-6,9,12-13,15H2,1-2H3,(H,30,35)(H,33,34)/t16-,18+/m1/s1.
What are the key properties of (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
(4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 558.90 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 162677913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).