About 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23963753) has the molecular formula C28H25ClN4O7
and a molecular weight of 564.98 g/mol. Its IUPAC name is 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.
Molecular Properties
| Compound Name | 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid |
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| PubChem CID | 23963753 |
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| Molecular Formula | C28H25ClN4O7 |
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| Molecular Weight | 564.98 g/mol |
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| Exact Mass | 564.14 |
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| IUPAC Name | 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid |
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| SMILES | Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 |
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| InChI | InChI=1S/C28H25ClN4O7/c1-17-4-2-6-20(14-17)28(38)32-13-12-31(27(37)18-8-10-21(29)11-9-18)26(32)25(36)30-23(16-24(34)35)19-5-3-7-22(15-19)33(39)40/h2-11,14-15,23,26H,12-13,16H2,1H3,(H,30,36)(H,34,35) |
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| InChIKey | DLBVZQGKNQXHDT-UHFFFAOYSA-N |
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| XLogP | 3.81 |
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| TPSA | 150.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 564.98 |
| LogP ≤ 5 | 3.81 |
| 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-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23963753) is 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is DLBVZQGKNQXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O7/c1-17-4-2-6-20(14-17)28(38)32-13-12-31(27(37)18-8-10-21(29)11-9-18)26(32)25(36)30-23(16-24(34)35)19-5-3-7-22(15-19)33(39)40/h2-11,14-15,23,26H,12-13,16H2,1H3,(H,30,36)(H,34,35).
What are the key properties of 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 564.98 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23963753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).