About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71452066) has the molecular formula C34H35N5O4
and a molecular weight of 577.69 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid |
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| PubChem CID | 71452066 |
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| Molecular Formula | C34H35N5O4 |
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| Molecular Weight | 577.69 g/mol |
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| Exact Mass | 577.27 |
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| IUPAC Name | (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid |
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| SMILES | C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncccn5)n(C)c4c3)CCC2)cc1)C(=O)O |
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| InChI | InChI=1S/C34H35N5O4/c1-21(32(41)42)19-22-9-12-25(13-10-22)37-33(43)34(15-5-16-34)38-31(40)24-11-14-26-27(20-24)39(2)29(30-35-17-6-18-36-30)28(26)23-7-3-4-8-23/h6,9-14,17-20,23H,3-5,7-8,15-16H2,1-2H3,(H,37,43)(H,38,40)(H,41,42)/b21-19+ |
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| InChIKey | GHGJLYCTSZXAOZ-XUTLUUPISA-N |
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| XLogP | 6.07 |
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| TPSA | 126.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.69 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71452066) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncccn5)n(C)c4c3)CCC2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is GHGJLYCTSZXAOZ-XUTLUUPISA-N. The full InChI is InChI=1S/C34H35N5O4/c1-21(32(41)42)19-22-9-12-25(13-10-22)37-33(43)34(15-5-16-34)38-31(40)24-11-14-26-27(20-24)39(2)29(30-35-17-6-18-36-30)28(26)23-7-3-4-8-23/h6,9-14,17-20,23H,3-5,7-8,15-16H2,1-2H3,(H,37,43)(H,38,40)(H,41,42)/b21-19+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 577.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71452066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).