About [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 118691162) has the molecular formula C25H35N3O7
and a molecular weight of 489.57 g/mol. Its IUPAC name is [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid |
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| PubChem CID | 118691162 |
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| Molecular Formula | C25H35N3O7 |
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| Molecular Weight | 489.57 g/mol |
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| Exact Mass | 489.25 |
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| IUPAC Name | [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid |
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| SMILES | COc1ccc(CC(NC(=O)C(C)NC(=O)O)C(=O)NC(CC2CCCC2)C(=O)C2(C)CO2)cc1 |
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| InChI | InChI=1S/C25H35N3O7/c1-15(26-24(32)33)22(30)28-20(13-17-8-10-18(34-3)11-9-17)23(31)27-19(12-16-6-4-5-7-16)21(29)25(2)14-35-25/h8-11,15-16,19-20,26H,4-7,12-14H2,1-3H3,(H,27,31)(H,28,30)(H,32,33) |
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| InChIKey | PABSXPSDAKNEHE-UHFFFAOYSA-N |
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| XLogP | 1.80 |
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| TPSA | 146.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.57 |
| LogP ≤ 5 | 1.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 118691162) is [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is COc1ccc(CC(NC(=O)C(C)NC(=O)O)C(=O)NC(CC2CCCC2)C(=O)C2(C)CO2)cc1.
What is the InChIKey of [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is PABSXPSDAKNEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-15(26-24(32)33)22(30)28-20(13-17-8-10-18(34-3)11-9-17)23(31)27-19(12-16-6-4-5-7-16)21(29)25(2)14-35-25/h8-11,15-16,19-20,26H,4-7,12-14H2,1-3H3,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 489.57 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118691162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).