About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12001662) has the molecular formula C26H33N5O7
and a molecular weight of 527.58 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 12001662 |
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| Molecular Formula | C26H33N5O7 |
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| Molecular Weight | 527.58 g/mol |
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| Exact Mass | 527.24 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(C)(C)O)nc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C26H33N5O7/c1-4-38-25(36)31-14-12-30(13-15-31)24(35)18(10-11-21(32)33)28-23(34)19-16-20(26(2,3)37)29-22(27-19)17-8-6-5-7-9-17/h5-9,16,18,37H,4,10-15H2,1-3H3,(H,28,34)(H,32,33)/t18-/m0/s1 |
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| InChIKey | NPBPXVCRWFBKIY-SFHVURJKSA-N |
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| XLogP | 1.63 |
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| TPSA | 162.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 527.58 |
| LogP ≤ 5 | 1.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12001662) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(C)(C)O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is NPBPXVCRWFBKIY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-4-38-25(36)31-14-12-30(13-15-31)24(35)18(10-11-21(32)33)28-23(34)19-16-20(26(2,3)37)29-22(27-19)17-8-6-5-7-9-17/h5-9,16,18,37H,4,10-15H2,1-3H3,(H,28,34)(H,32,33)/t18-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 527.58 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12001662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).