About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 12001478) has the molecular formula C35H35N5O6
and a molecular weight of 621.69 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid |
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| PubChem CID | 12001478 |
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| Molecular Formula | C35H35N5O6 |
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| Molecular Weight | 621.69 g/mol |
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| Exact Mass | 621.26 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C35H35N5O6/c1-2-46-35(45)40-21-19-39(20-22-40)34(44)28(17-18-31(41)42)38-33(43)30-23-29(36-32(37-30)27-11-7-4-8-12-27)26-15-13-25(14-16-26)24-9-5-3-6-10-24/h3-16,23,28H,2,17-22H2,1H3,(H,38,43)(H,41,42)/t28-/m0/s1 |
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| InChIKey | DSKNGIHPLYSHGB-NDEPHWFRSA-N |
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| XLogP | 4.74 |
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| TPSA | 142.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 621.69 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 12001478) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is DSKNGIHPLYSHGB-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-2-46-35(45)40-21-19-39(20-22-40)34(44)28(17-18-31(41)42)38-33(43)30-23-29(36-32(37-30)27-11-7-4-8-12-27)26-15-13-25(14-16-26)24-9-5-3-6-10-24/h3-16,23,28H,2,17-22H2,1H3,(H,38,43)(H,41,42)/t28-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 621.69 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(4-phenylphenyl)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 12001478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).