About [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate (PubChem CID 164908587) has the molecular formula C20H27N7O5
and a molecular weight of 445.48 g/mol. Its IUPAC name is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate.
Molecular Properties
| Compound Name | [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate |
|---|
| PubChem CID | 164908587 |
|---|
| Molecular Formula | C20H27N7O5 |
|---|
| Molecular Weight | 445.48 g/mol |
|---|
| Exact Mass | 445.21 |
|---|
| IUPAC Name | [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate |
|---|
| SMILES | COC(=O)OCOc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N |
|---|
| InChI | InChI=1S/C20H27N7O5/c1-30-20(29)32-12-31-16-8-3-2-7-14(16)26-27-15-9-10-17(24-18(15)23)25-19(28)13(22)6-4-5-11-21/h2-3,7-10,13H,4-6,11-12,21-22H2,1H3,(H3,23,24,25,28)/b27-26+/t13-/m0/s1 |
|---|
| InChIKey | DFOBZASGGWTDLB-IEUSNURDSA-N |
|---|
| XLogP | 2.59 |
|---|
| TPSA | 189.53 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 445.48 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
The IUPAC name of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate (CID 164908587) is [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate.
What is the SMILES notation for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
The canonical SMILES for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate is COC(=O)OCOc1ccccc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N.
What is the InChIKey of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
The InChIKey is DFOBZASGGWTDLB-IEUSNURDSA-N. The full InChI is InChI=1S/C20H27N7O5/c1-30-20(29)32-12-31-16-8-3-2-7-14(16)26-27-15-9-10-17(24-18(15)23)25-19(28)13(22)6-4-5-11-21/h2-3,7-10,13H,4-6,11-12,21-22H2,1H3,(H3,23,24,25,28)/b27-26+/t13-/m0/s1.
What are the key properties of [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate?
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate has a molecular weight of 445.48 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate is sourced from PubChem (CID 164908587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).