About bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate
bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate (PubChem CID 139318576) has the molecular formula C58H48N4O8
and a molecular weight of 929.04 g/mol. Its IUPAC name is bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate.
Molecular Properties
| Compound Name | bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate |
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| PubChem CID | 139318576 |
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| Molecular Formula | C58H48N4O8 |
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| Molecular Weight | 929.04 g/mol |
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| Exact Mass | 928.35 |
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| IUPAC Name | bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate |
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| SMILES | O=C(NCc1cccc(CNC(=O)c2ccccc2COC(=O)c2ccc3cc(C(=O)OCc4ccccc4C(=O)NCc4cccc(CNC(=O)c5ccccc5)c4)ccc3c2)c1)c1ccccc1 |
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| InChI | InChI=1S/C58H48N4O8/c63-53(43-17-3-1-4-18-43)59-33-39-13-11-15-41(29-39)35-61-55(65)51-23-9-7-21-49(51)37-69-57(67)47-27-25-46-32-48(28-26-45(46)31-47)58(68)70-38-50-22-8-10-24-52(50)56(66)62-36-42-16-12-14-40(30-42)34-60-54(64)44-19-5-2-6-20-44/h1-32H,33-38H2,(H,59,63)(H,60,64)(H,61,65)(H,62,66) |
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| InChIKey | NMRKKUJYNWASMD-UHFFFAOYSA-N |
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| XLogP | 9.27 |
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| TPSA | 169.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 929.04 |
| LogP ≤ 5 | 9.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
The IUPAC name of bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate (CID 139318576) is bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate is O=C(NCc1cccc(CNC(=O)c2ccccc2COC(=O)c2ccc3cc(C(=O)OCc4ccccc4C(=O)NCc4cccc(CNC(=O)c5ccccc5)c4)ccc3c2)c1)c1ccccc1.
What is the InChIKey of bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
The InChIKey is NMRKKUJYNWASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N4O8/c63-53(43-17-3-1-4-18-43)59-33-39-13-11-15-41(29-39)35-61-55(65)51-23-9-7-21-49(51)37-69-57(67)47-27-25-46-32-48(28-26-45(46)31-47)58(68)70-38-50-22-8-10-24-52(50)56(66)62-36-42-16-12-14-40(30-42)34-60-54(64)44-19-5-2-6-20-44/h1-32H,33-38H2,(H,59,63)(H,60,64)(H,61,65)(H,62,66).
What are the key properties of bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate?
bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate has a molecular weight of 929.04 g/mol, XLogP of 9.27, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 139318576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).