About (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
(4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67459391) has the molecular formula C26H32N6O8
and a molecular weight of 556.58 g/mol. Its IUPAC name is (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| PubChem CID | 67459391 |
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| Molecular Formula | C26H32N6O8 |
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| Molecular Weight | 556.58 g/mol |
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| Exact Mass | 556.23 |
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| IUPAC Name | (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCC(=O)O)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C26H32N6O8/c1-2-40-26(39)32-14-12-31(13-15-32)25(38)18(8-9-21(33)34)29-24(37)19-16-20(27-11-10-22(35)36)30-23(28-19)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3,(H,29,37)(H,33,34)(H,35,36)(H,27,28,30)/t18-/m0/s1 |
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| InChIKey | ZWGMPBRULMDHSP-SFHVURJKSA-N |
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| XLogP | 1.29 |
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| TPSA | 191.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 556.58 |
| LogP ≤ 5 | 1.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67459391) is (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCC(=O)O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is ZWGMPBRULMDHSP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N6O8/c1-2-40-26(39)32-14-12-31(13-15-32)25(38)18(8-9-21(33)34)29-24(37)19-16-20(27-11-10-22(35)36)30-23(28-19)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3,(H,29,37)(H,33,34)(H,35,36)(H,27,28,30)/t18-/m0/s1.
What are the key properties of (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 556.58 g/mol, XLogP of 1.29, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[6-(2-carboxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67459391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).