About 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 59073801) has the molecular formula C27H25ClN2O9S2
and a molecular weight of 621.09 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
Molecular Properties
| Compound Name | 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid |
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| PubChem CID | 59073801 |
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| Molecular Formula | C27H25ClN2O9S2 |
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| Molecular Weight | 621.09 g/mol |
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| Exact Mass | 620.07 |
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| IUPAC Name | 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid |
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| SMILES | O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)C(=O)CSCc1ccccc1Cl |
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| InChI | InChI=1S/C27H25ClN2O9S2/c28-21-4-2-1-3-18(21)14-40-15-24(32)22(12-25(33)34)30-26(35)17-7-5-16(6-8-17)13-29-41(38,39)19-9-10-23(31)20(11-19)27(36)37/h1-11,22,29,31H,12-15H2,(H,30,35)(H,33,34)(H,36,37)/t22-/m0/s1 |
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| InChIKey | DFZGZXRNGXJWKG-QFIPXVFZSA-N |
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| XLogP | 3.30 |
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| TPSA | 187.17 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 621.09 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 59073801) is 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is DFZGZXRNGXJWKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25ClN2O9S2/c28-21-4-2-1-3-18(21)14-40-15-24(32)22(12-25(33)34)30-26(35)17-7-5-16(6-8-17)13-29-41(38,39)19-9-10-23(31)20(11-19)27(36)37/h1-11,22,29,31H,12-15H2,(H,30,35)(H,33,34)(H,36,37)/t22-/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 621.09 g/mol, XLogP of 3.30, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59073801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).