About 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid (PubChem CID 146509162) has the molecular formula C32H37N5O4
and a molecular weight of 555.68 g/mol. Its IUPAC name is 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid.
Molecular Properties
| Compound Name | 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid |
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| PubChem CID | 146509162 |
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| Molecular Formula | C32H37N5O4 |
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| Molecular Weight | 555.68 g/mol |
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| Exact Mass | 555.28 |
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| IUPAC Name | 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid |
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| SMILES | CNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCCC(=O)O)c2c1 |
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| InChI | InChI=1S/C32H37N5O4/c1-20-16-34-36(17-20)18-22-8-9-24(6-4-5-7-30(38)39)28(14-22)35-31(40)21(2)37-19-27(23-10-11-23)26-13-12-25(15-29(26)37)32(41)33-3/h8-9,12-17,19,21,23H,4-7,10-11,18H2,1-3H3,(H,33,41)(H,35,40)(H,38,39) |
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| InChIKey | UQTGNJBTGXBWPI-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 118.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.68 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?
The IUPAC name of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid (CID 146509162) is 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid is CNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCCC(=O)O)c2c1.
What is the InChIKey of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?
The InChIKey is UQTGNJBTGXBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-20-16-34-36(17-20)18-22-8-9-24(6-4-5-7-30(38)39)28(14-22)35-31(40)21(2)37-19-27(23-10-11-23)26-13-12-25(15-29(26)37)32(41)33-3/h8-9,12-17,19,21,23H,4-7,10-11,18H2,1-3H3,(H,33,41)(H,35,40)(H,38,39).
What are the key properties of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?
5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid has a molecular weight of 555.68 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 146509162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).