[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate

C34H44N2O7 — CID 69386557

About [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate

[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate (PubChem CID 69386557) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate
• PubChem CID: 69386557
• Molecular Formula: C34H44N2O7
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.31
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate
• SMILES: CCCCCNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(COC(C)=O)c3)cc2)c1
• InChI: InChI=1S/C34H44N2O7/c1-3-4-5-16-36-34(40)29-8-6-7-27(20-29)23-41-18-19-42-31-12-9-26(10-13-31)15-17-35-22-33(39)28-11-14-32(38)30(21-28)24-43-25(2)37/h6-14,20-21,33,35,38-39H,3-5,15-19,22-24H2,1-2H3,(H,36,40)/t33-/m0/s1
• InChIKey: LOTPVKDWNHSLQR-XIFFEERXSA-N
• XLogP: 4.84
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate?

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate (CID 69386557) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate.

What is the SMILES notation for [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate?

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate is CCCCCNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(COC(C)=O)c3)cc2)c1.

What is the InChIKey of [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate?

The InChIKey is LOTPVKDWNHSLQR-XIFFEERXSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-3-4-5-16-36-34(40)29-8-6-7-27(20-29)23-41-18-19-42-31-12-9-26(10-13-31)15-17-35-22-33(39)28-11-14-32(38)30(21-28)24-43-25(2)37/h6-14,20-21,33,35,38-39H,3-5,15-19,22-24H2,1-2H3,(H,36,40)/t33-/m0/s1.

What are the key properties of [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate?

[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate has a molecular weight of 592.73 g/mol, XLogP of 4.84, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate is sourced from PubChem (CID 69386557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).