About 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid
2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid (PubChem CID 122641116) has the molecular formula C32H42N2O4
and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid |
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| PubChem CID | 122641116 |
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| Molecular Formula | C32H42N2O4 |
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| Molecular Weight | 518.70 g/mol |
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| Exact Mass | 518.31 |
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| IUPAC Name | 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid |
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| SMILES | CC/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCC(NCc2ccccc2C(=O)O)CC1 |
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| InChI | InChI=1S/C32H42N2O4/c1-5-23(19-22-11-7-6-8-12-22)28-20-29(28)34(31(37)38-32(2,3)4)26-17-15-25(16-18-26)33-21-24-13-9-10-14-27(24)30(35)36/h6-14,19,25-26,28-29,33H,5,15-18,20-21H2,1-4H3,(H,35,36)/b23-19+ |
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| InChIKey | XSIBPGMDURFRDQ-FCDQGJHFSA-N |
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| XLogP | 6.90 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.70 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid (CID 122641116) is 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid is CC/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCC(NCc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid?
The InChIKey is XSIBPGMDURFRDQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-5-23(19-22-11-7-6-8-12-22)28-20-29(28)34(31(37)38-32(2,3)4)26-17-15-25(16-18-26)33-21-24-13-9-10-14-27(24)30(35)36/h6-14,19,25-26,28-29,33H,5,15-18,20-21H2,1-4H3,(H,35,36)/b23-19+.
What are the key properties of 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid?
2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid has a molecular weight of 518.70 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122641116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).