About 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid
2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid (PubChem CID 146174281) has the molecular formula C26H46N6O7
and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid |
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| PubChem CID | 146174281 |
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| Molecular Formula | C26H46N6O7 |
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| Molecular Weight | 554.69 g/mol |
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| Exact Mass | 554.34 |
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| IUPAC Name | 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid |
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| SMILES | NCCCCCCNCCN(CCN(CCNCC(=O)O)C(=O)CCCCCN1C(=O)C=CC1=O)CC(=O)O |
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| InChI | InChI=1S/C26H46N6O7/c27-11-5-1-2-6-12-28-13-16-30(21-26(38)39)18-19-31(17-14-29-20-25(36)37)22(33)8-4-3-7-15-32-23(34)9-10-24(32)35/h9-10,28-29H,1-8,11-21,27H2,(H,36,37)(H,38,39) |
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| InChIKey | PJACLRKFTDTVFA-UHFFFAOYSA-N |
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| XLogP | -0.53 |
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| TPSA | 185.61 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 25 |
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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 | 554.69 |
| LogP ≤ 5 | -0.53 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid (CID 146174281) is 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid is NCCCCCCNCCN(CCN(CCNCC(=O)O)C(=O)CCCCCN1C(=O)C=CC1=O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid?
The InChIKey is PJACLRKFTDTVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N6O7/c27-11-5-1-2-6-12-28-13-16-30(21-26(38)39)18-19-31(17-14-29-20-25(36)37)22(33)8-4-3-7-15-32-23(34)9-10-24(32)35/h9-10,28-29H,1-8,11-21,27H2,(H,36,37)(H,38,39).
What are the key properties of 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid?
2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid has a molecular weight of 554.69 g/mol, XLogP of -0.53, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(6-aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 146174281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).