About 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (PubChem CID 23932488) has the molecular formula C33H36N4O6
and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid |
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| PubChem CID | 23932488 |
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| Molecular Formula | C33H36N4O6 |
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| Molecular Weight | 584.67 g/mol |
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| Exact Mass | 584.26 |
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| IUPAC Name | 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid |
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| SMILES | O=C(O)CCN(Cc1cccc(-c2ccc(N3CCCCCC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1)C(=O)C1CC1 |
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| InChI | InChI=1S/C33H36N4O6/c38-31(39)16-19-36(33(41)25-8-9-25)22-23-6-5-7-26(20-23)27-12-15-30(35-17-3-1-2-4-18-35)29(21-27)34-32(40)24-10-13-28(14-11-24)37(42)43/h5-7,10-15,20-21,25H,1-4,8-9,16-19,22H2,(H,34,40)(H,38,39) |
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| InChIKey | IHMMEXVISOZFMP-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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| TPSA | 133.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.67 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (CID 23932488) is 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCCCCC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1)C(=O)C1CC1.
What is the InChIKey of 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is IHMMEXVISOZFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c38-31(39)16-19-36(33(41)25-8-9-25)22-23-6-5-7-26(20-23)27-12-15-30(35-17-3-1-2-4-18-35)29(21-27)34-32(40)24-10-13-28(14-11-24)37(42)43/h5-7,10-15,20-21,25H,1-4,8-9,16-19,22H2,(H,34,40)(H,38,39).
What are the key properties of 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 584.67 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 23932488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).