About (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
(3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 23647675) has the molecular formula C30H28ClN3O4
and a molecular weight of 530.02 g/mol. Its IUPAC name is (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
Molecular Properties
| Compound Name | (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid |
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| PubChem CID | 23647675 |
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| Molecular Formula | C30H28ClN3O4 |
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| Molecular Weight | 530.02 g/mol |
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| Exact Mass | 529.18 |
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| IUPAC Name | (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid |
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| SMILES | Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(Cl)c1 |
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| InChI | InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1 |
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| InChIKey | ZSKXPSIETQZQJF-HXUWFJFHSA-N |
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| XLogP | 6.75 |
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| TPSA | 100.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.02 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (CID 23647675) is (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(Cl)c1.
What is the InChIKey of (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is ZSKXPSIETQZQJF-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
(3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 530.02 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[3-[2-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 23647675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).