About 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid
18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 58301448) has the molecular formula C31H59N3O6
and a molecular weight of 569.83 g/mol. Its IUPAC name is 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid.
Molecular Properties
| Compound Name | 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid |
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| PubChem CID | 58301448 |
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| Molecular Formula | C31H59N3O6 |
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| Molecular Weight | 569.83 g/mol |
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| Exact Mass | 569.44 |
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| IUPAC Name | 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid |
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| SMILES | CC(=O)[C@H](CO)NCC(=O)[C@H](CCN)CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O |
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| InChI | InChI=1S/C31H59N3O6/c1-26(36)28(25-35)34-24-29(37)27(21-22-32)18-16-17-23-33-30(38)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-31(39)40/h27-28,34-35H,2-25,32H2,1H3,(H,33,38)(H,39,40)/t27-,28-/m0/s1 |
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| InChIKey | BPAVDKQLSBJJKM-NSOVKSMOSA-N |
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| XLogP | 4.67 |
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| TPSA | 158.82 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.83 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 58301448) is 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid is CC(=O)[C@H](CO)NCC(=O)[C@H](CCN)CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid?
The InChIKey is BPAVDKQLSBJJKM-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H59N3O6/c1-26(36)28(25-35)34-24-29(37)27(21-22-32)18-16-17-23-33-30(38)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-31(39)40/h27-28,34-35H,2-25,32H2,1H3,(H,33,38)(H,39,40)/t27-,28-/m0/s1.
What are the key properties of 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid?
18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 569.83 g/mol, XLogP of 4.67, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(5S)-5-(2-aminoethyl)-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 58301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).