About (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid (PubChem CID 69083920) has the molecular formula C29H30N2O4
and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid.
Molecular Properties
| Compound Name | (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid |
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| PubChem CID | 69083920 |
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| Molecular Formula | C29H30N2O4 |
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| Molecular Weight | 470.57 g/mol |
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| Exact Mass | 470.22 |
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| IUPAC Name | (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid |
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| SMILES | CC(C)CC(C(=O)O)N1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccccc2)C1=O |
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| InChI | InChI=1S/C29H30N2O4/c1-20(2)18-25(26(32)33)31-27(34)29(3,24-12-8-5-9-13-24)30(28(31)35)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,18-19H2,1-3H3,(H,32,33)/t25?,29-/m0/s1 |
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| InChIKey | YTYRMLJHEUZNJG-QFCCLOIZSA-N |
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| XLogP | 5.53 |
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| TPSA | 77.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.57 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid (CID 69083920) is (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid is CC(C)CC(C(=O)O)N1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccccc2)C1=O.
What is the InChIKey of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
The InChIKey is YTYRMLJHEUZNJG-QFCCLOIZSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-20(2)18-25(26(32)33)31-27(34)29(3,24-12-8-5-9-13-24)30(28(31)35)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,18-19H2,1-3H3,(H,32,33)/t25?,29-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid is sourced from PubChem (CID 69083920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).