About (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
(3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 66757641) has the molecular formula C30H32N6O6S
and a molecular weight of 604.69 g/mol. Its IUPAC name is (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.
Molecular Properties
| Compound Name | (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid |
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| PubChem CID | 66757641 |
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| Molecular Formula | C30H32N6O6S |
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| Molecular Weight | 604.69 g/mol |
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| Exact Mass | 604.21 |
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| IUPAC Name | (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid |
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| SMILES | CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2)nn1Cc1cnc(-c2ccccc2S(=O)(=O)NC(C)=O)cn1 |
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| InChI | InChI=1S/C30H32N6O6S/c1-3-9-24-16-26(30(40)33-22(15-29(38)39)14-21-10-5-4-6-11-21)34-36(24)19-23-17-32-27(18-31-23)25-12-7-8-13-28(25)43(41,42)35-20(2)37/h4-8,10-13,16-18,22H,3,9,14-15,19H2,1-2H3,(H,33,40)(H,35,37)(H,38,39)/t22-/m1/s1 |
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| InChIKey | IVUWMFRPMBVEPO-JOCHJYFZSA-N |
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| XLogP | 2.98 |
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| TPSA | 173.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.69 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (CID 66757641) is (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2)nn1Cc1cnc(-c2ccccc2S(=O)(=O)NC(C)=O)cn1.
What is the InChIKey of (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is IVUWMFRPMBVEPO-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32N6O6S/c1-3-9-24-16-26(30(40)33-22(15-29(38)39)14-21-10-5-4-6-11-21)34-36(24)19-23-17-32-27(18-31-23)25-12-7-8-13-28(25)43(41,42)35-20(2)37/h4-8,10-13,16-18,22H,3,9,14-15,19H2,1-2H3,(H,33,40)(H,35,37)(H,38,39)/t22-/m1/s1.
What are the key properties of (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
(3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 604.69 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 66757641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).