[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate

C34H44N2O8S — CID 69220058

About [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate

[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate (PubChem CID 69220058) has the molecular formula C34H44N2O8S and a molecular weight of 640.80 g/mol. Its IUPAC name is [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate
• PubChem CID: 69220058
• Molecular Formula: C34H44N2O8S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.28
• IUPAC Name: [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)ONS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C34H44N2O8S/c37-26-30-24-29(17-18-32(30)38)33(39)25-35-20-7-1-2-8-21-43-22-9-6-13-28-14-10-15-31(23-28)45(41,42)36-44-34(40)19-16-27-11-4-3-5-12-27/h3-5,10-12,14-19,23-24,33,35-39H,1-2,6-9,13,20-22,25-26H2/b19-16+/t33-/m1/s1
• InChIKey: RHPFATMPYWLOAW-UYOPKICRSA-N
• XLogP: 4.56
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate?

The IUPAC name of [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate (CID 69220058) is [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)ONS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate?

The InChIKey is RHPFATMPYWLOAW-UYOPKICRSA-N. The full InChI is InChI=1S/C34H44N2O8S/c37-26-30-24-29(17-18-32(30)38)33(39)25-35-20-7-1-2-8-21-43-22-9-6-13-28-14-10-15-31(23-28)45(41,42)36-44-34(40)19-16-27-11-4-3-5-12-27/h3-5,10-12,14-19,23-24,33,35-39H,1-2,6-9,13,20-22,25-26H2/b19-16+/t33-/m1/s1.

What are the key properties of [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate?

[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate has a molecular weight of 640.80 g/mol, XLogP of 4.56, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonylamino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 69220058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).