About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45270300) has the molecular formula C27H35N5O7
and a molecular weight of 541.61 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
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| PubChem CID | 45270300 |
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| Molecular Formula | C27H35N5O7 |
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| Molecular Weight | 541.61 g/mol |
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| Exact Mass | 541.25 |
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| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-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(NCCOC)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C27H35N5O7/c1-3-39-27(37)32-14-12-31(13-15-32)26(36)21(9-10-24(33)34)30-25(35)23-18-20(28-11-16-38-2)17-22(29-23)19-7-5-4-6-8-19/h4-8,17-18,21H,3,9-16H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/t21-/m0/s1 |
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| InChIKey | FFCLENDOXCIWMS-NRFANRHFSA-N |
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| XLogP | 2.07 |
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| TPSA | 150.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.61 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45270300) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is FFCLENDOXCIWMS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-3-39-27(37)32-14-12-31(13-15-32)26(36)21(9-10-24(33)34)30-25(35)23-18-20(28-11-16-38-2)17-22(29-23)19-7-5-4-6-8-19/h4-8,17-18,21H,3,9-16H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 541.61 g/mol, XLogP of 2.07, 12 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-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45270300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).