About (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139954) has the molecular formula C29H39N5O7
and a molecular weight of 569.66 g/mol. Its IUPAC name is (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| PubChem CID | 45139954 |
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| Molecular Formula | C29H39N5O7 |
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| Molecular Weight | 569.66 g/mol |
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| Exact Mass | 569.28 |
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| IUPAC Name | (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid |
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| SMILES | CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C29H39N5O7/c1-2-3-7-17-41-29(39)34-15-13-33(14-16-34)28(38)23(10-11-26(35)36)32-27(37)25-20-22(40-18-12-30)19-24(31-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23H,2-3,7,10-18,30H2,1H3,(H,32,37)(H,35,36)/t23-/m0/s1 |
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| InChIKey | YIJRFMUGGKKPBJ-QHCPKHFHSA-N |
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| XLogP | 2.52 |
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| TPSA | 164.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.66 |
| LogP ≤ 5 | 2.52 |
| 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)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139954) is (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
The InChIKey is YIJRFMUGGKKPBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-2-3-7-17-41-29(39)34-15-13-33(14-16-34)28(38)23(10-11-26(35)36)32-27(37)25-20-22(40-18-12-30)19-24(31-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23H,2-3,7,10-18,30H2,1H3,(H,32,37)(H,35,36)/t23-/m0/s1.
What are the key properties of (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 569.66 g/mol, XLogP of 2.52, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).