[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]methyl methyl carbonate

C20H27N7O5 — CID 164908587

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'}

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).