[6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate

C32H57N3O10 — CID 89227155

About [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate

[6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate (PubChem CID 89227155) has the molecular formula C32H57N3O10 and a molecular weight of 643.82 g/mol. Its IUPAC name is [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate.

Molecular Properties

• Compound Name: [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate
• PubChem CID: 89227155
• Molecular Formula: C32H57N3O10
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.40
• IUPAC Name: [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate
• SMILES: COCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC(C)C)C(C)C)OC(=O)OC(C)ON(O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C32H57N3O10/c1-20(2)19-34-31(36)26(22(5)6)18-29(44-32(37)43-23(7)45-35(38)39)27(33)17-25(21(3)4)15-24-11-12-28(41-9)30(16-24)42-14-10-13-40-8/h11-12,16,20-23,25-27,29,38-39H,10,13-15,17-19,33H2,1-9H3,(H,34,36)
• InChIKey: ARNPCDWYNBMAHW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 171.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate?

The IUPAC name of [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate (CID 89227155) is [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate.

What is the SMILES notation for [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate?

The canonical SMILES for [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate is COCCCOc1cc(CC(CC(N)C(CC(C(=O)NCC(C)C)C(C)C)OC(=O)OC(C)ON(O)O)C(C)C)ccc1OC.

What is the InChIKey of [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate?

The InChIKey is ARNPCDWYNBMAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O10/c1-20(2)19-34-31(36)26(22(5)6)18-29(44-32(37)43-23(7)45-35(38)39)27(33)17-25(21(3)4)15-24-11-12-28(41-9)30(16-24)42-14-10-13-40-8/h11-12,16,20-23,25-27,29,38-39H,10,13-15,17-19,33H2,1-9H3,(H,34,36).

What are the key properties of [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate?

[6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate has a molecular weight of 643.82 g/mol, XLogP of 4.96, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 1-(dihydroxyamino)oxyethyl carbonate is sourced from PubChem (CID 89227155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).