About N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide (PubChem CID 166530668) has the molecular formula C30H41N3O7
and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide.
Molecular Properties
| Compound Name | N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide |
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| PubChem CID | 166530668 |
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| Molecular Formula | C30H41N3O7 |
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| Molecular Weight | 555.67 g/mol |
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| Exact Mass | 555.29 |
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| IUPAC Name | N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide |
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| SMILES | NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2CCc2ccccc21 |
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| InChI | InChI=1S/C30H41N3O7/c31-28(34)13-15-37-17-19-39-21-22-40-20-18-38-16-14-32-29(35)11-12-30(36)33-23-26-7-2-1-5-24(26)9-10-25-6-3-4-8-27(25)33/h1-8H,9-23H2,(H2,31,34)(H,32,35) |
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| InChIKey | RKHKTUBKYAYXGX-UHFFFAOYSA-N |
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| XLogP | 2.16 |
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| TPSA | 129.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.67 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide?
The IUPAC name of N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide (CID 166530668) is N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide is NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2CCc2ccccc21.
What is the InChIKey of N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide?
The InChIKey is RKHKTUBKYAYXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c31-28(34)13-15-37-17-19-39-21-22-40-20-18-38-16-14-32-29(35)11-12-30(36)33-23-26-7-2-1-5-24(26)9-10-25-6-3-4-8-27(25)33/h1-8H,9-23H2,(H2,31,34)(H,32,35).
What are the key properties of N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide?
N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide has a molecular weight of 555.67 g/mol, XLogP of 2.16, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide is sourced from PubChem (CID 166530668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).