About ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate
ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate (PubChem CID 19040973) has the molecular formula C33H48N2O7
and a molecular weight of 584.75 g/mol. Its IUPAC name is ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate.
Molecular Properties
| Compound Name | ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate |
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| PubChem CID | 19040973 |
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| Molecular Formula | C33H48N2O7 |
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| Molecular Weight | 584.75 g/mol |
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| Exact Mass | 584.35 |
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| IUPAC Name | ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate |
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| SMILES | [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(OC(C)(C)C(=O)OCC)c2)cc1 |
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| InChI | InChI=1S/C33H48N2O7/c1-9-38-30(34)25-14-16-26(17-15-25)40-20-12-11-13-21-41-27-18-19-28(31(36)35(23(3)4)24(5)6)29(22-27)42-33(7,8)32(37)39-10-2/h14-19,22-24,34H,9-13,20-21H2,1-8H3/b34-30- |
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| InChIKey | HDNFPLDGWNXAOI-BVNFUTIRSA-N |
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| XLogP | 6.66 |
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| TPSA | 107.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.75 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate (CID 19040973) is ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate is [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(OC(C)(C)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?
The InChIKey is HDNFPLDGWNXAOI-BVNFUTIRSA-N. The full InChI is InChI=1S/C33H48N2O7/c1-9-38-30(34)25-14-16-26(17-15-25)40-20-12-11-13-21-41-27-18-19-28(31(36)35(23(3)4)24(5)6)29(22-27)42-33(7,8)32(37)39-10-2/h14-19,22-24,34H,9-13,20-21H2,1-8H3/b34-30-.
What are the key properties of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?
ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate has a molecular weight of 584.75 g/mol, XLogP of 6.66, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 19040973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).