[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate

C41H51N5O8 — CID 67315538

About [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate

[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate (PubChem CID 67315538) has the molecular formula C41H51N5O8 and a molecular weight of 741.89 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate
• PubChem CID: 67315538
• Molecular Formula: C41H51N5O8
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.37
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate
• SMILES: CC(=O)OCc1cc([C@@H](O)CNCCCCCCCOCCCOCc2cccc(NC(=O)Nc3cccc(NC(=O)c4cccnc4)c3)c2)ccc1O
• InChI: InChI=1S/C41H51N5O8/c1-30(47)54-29-34-24-32(16-17-38(34)48)39(49)27-43-18-5-3-2-4-6-20-52-21-10-22-53-28-31-11-7-13-35(23-31)45-41(51)46-37-15-8-14-36(25-37)44-40(50)33-12-9-19-42-26-33/h7-9,11-17,19,23-26,39,43,48-49H,2-6,10,18,20-22,27-29H2,1H3,(H,44,50)(H2,45,46,51)/t39-/m0/s1
• InChIKey: YCIMRBHJGVWVPL-KDXMTYKHSA-N
• XLogP: 6.94
• TPSA: 180.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate?

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate (CID 67315538) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate.

What is the SMILES notation for [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate?

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate is CC(=O)OCc1cc([C@@H](O)CNCCCCCCCOCCCOCc2cccc(NC(=O)Nc3cccc(NC(=O)c4cccnc4)c3)c2)ccc1O.

What is the InChIKey of [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate?

The InChIKey is YCIMRBHJGVWVPL-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H51N5O8/c1-30(47)54-29-34-24-32(16-17-38(34)48)39(49)27-43-18-5-3-2-4-6-20-52-21-10-22-53-28-31-11-7-13-35(23-31)45-41(51)46-37-15-8-14-36(25-37)44-40(50)33-12-9-19-42-26-33/h7-9,11-17,19,23-26,39,43,48-49H,2-6,10,18,20-22,27-29H2,1H3,(H,44,50)(H2,45,46,51)/t39-/m0/s1.

What are the key properties of [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate?

[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate has a molecular weight of 741.89 g/mol, XLogP of 6.94, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-[[3-[[3-(pyridine-3-carbonylamino)phenyl]carbamoylamino]phenyl]methoxy]propoxy]heptylamino]ethyl]phenyl]methyl acetate is sourced from PubChem (CID 67315538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).