About (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 45140362) has the molecular formula C30H41N5O7
and a molecular weight of 583.69 g/mol. Its IUPAC name is (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| PubChem CID | 45140362 |
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| Molecular Formula | C30H41N5O7 |
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| Molecular Weight | 583.69 g/mol |
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| Exact Mass | 583.30 |
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| IUPAC Name | (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid |
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| SMILES | CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C30H41N5O7/c1-2-3-4-8-18-42-30(40)35-16-14-34(15-17-35)29(39)24(11-12-27(36)37)33-28(38)26-21-23(41-19-13-31)20-25(32-26)22-9-6-5-7-10-22/h5-7,9-10,20-21,24H,2-4,8,11-19,31H2,1H3,(H,33,38)(H,36,37)/t24-/m0/s1 |
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| InChIKey | HPCOVPCWCCFECE-DEOSSOPVSA-N |
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| XLogP | 2.91 |
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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 | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 2.91 |
| 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-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 45140362) is (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCCCCCOC(=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-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is HPCOVPCWCCFECE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-2-3-4-8-18-42-30(40)35-16-14-34(15-17-35)29(39)24(11-12-27(36)37)33-28(38)26-21-23(41-19-13-31)20-25(32-26)22-9-6-5-7-10-22/h5-7,9-10,20-21,24H,2-4,8,11-19,31H2,1H3,(H,33,38)(H,36,37)/t24-/m0/s1.
What are the key properties of (4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[[4-(2-aminoethoxy)-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 583.69 g/mol, XLogP of 2.91, 15 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-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 45140362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).