About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 24829943) 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-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 24829943 |
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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-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCO)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C26H33N5O7/c1-2-38-26(37)31-13-11-30(12-14-31)25(36)20(8-9-23(33)34)29-24(35)22-17-19(27-10-15-32)16-21(28-22)18-6-4-3-5-7-18/h3-7,16-17,20,32H,2,8-15H2,1H3,(H,27,28)(H,29,35)(H,33,34)/t20-/m0/s1 |
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| InChIKey | VJCPWAGJJGLJKV-FQEVSTJZSA-N |
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| XLogP | 1.42 |
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| TPSA | 161.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.58 |
| LogP ≤ 5 | 1.42 |
| H-Bond Donors ≤ 5 | 4 |
| 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-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 24829943) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is VJCPWAGJJGLJKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-2-38-26(37)31-13-11-30(12-14-31)25(36)20(8-9-23(33)34)29-24(35)22-17-19(27-10-15-32)16-21(28-22)18-6-4-3-5-7-18/h3-7,16-17,20,32H,2,8-15H2,1H3,(H,27,28)(H,29,35)(H,33,34)/t20-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 527.58 g/mol, XLogP of 1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-hydroxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24829943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).