About ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate
ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate (PubChem CID 11028225) has the molecular formula C28H35BrN2O6
and a molecular weight of 575.50 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate |
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| PubChem CID | 11028225 |
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| Molecular Formula | C28H35BrN2O6 |
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| Molecular Weight | 575.50 g/mol |
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| Exact Mass | 574.17 |
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| IUPAC Name | ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate |
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| SMILES | CCOC(=O)/C=C/CN(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1Br)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H35BrN2O6/c1-6-36-26(33)12-9-17-30(18-21-13-15-23(35-5)16-14-21)25(32)20-31(27(34)37-28(2,3)4)19-22-10-7-8-11-24(22)29/h7-16H,6,17-20H2,1-5H3/b12-9+ |
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| InChIKey | IQLGASBUNZKXIA-FMIVXFBMSA-N |
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| XLogP | 5.34 |
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| TPSA | 85.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.50 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate (CID 11028225) is ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
The InChIKey is IQLGASBUNZKXIA-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H35BrN2O6/c1-6-36-26(33)12-9-17-30(18-21-13-15-23(35-5)16-14-21)25(32)20-31(27(34)37-28(2,3)4)19-22-10-7-8-11-24(22)29/h7-16H,6,17-20H2,1-5H3/b12-9+.
What are the key properties of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate has a molecular weight of 575.50 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate is sourced from PubChem (CID 11028225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).