[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate

C36H50N2O8S — CID 87730981

About [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate

[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate (PubChem CID 87730981) has the molecular formula C36H50N2O8S and a molecular weight of 670.87 g/mol. Its IUPAC name is [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate.

Molecular Properties

• Compound Name: [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate
• PubChem CID: 87730981
• Molecular Formula: C36H50N2O8S
• Molecular Weight: 670.87 g/mol
• Exact Mass: 670.33
• IUPAC Name: [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate
• SMILES: CC(=O)ON(C(C)(C)c1ccccc1)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C36H50N2O8S/c1-28(40)46-38(36(2,3)32-16-7-6-8-17-32)47(43,44)33-18-13-15-29(24-33)14-9-12-23-45-22-11-5-4-10-21-37-26-35(42)30-19-20-34(41)31(25-30)27-39/h6-8,13,15-20,24-25,35,37,39,41-42H,4-5,9-12,14,21-23,26-27H2,1-3H3/t35-/m1/s1
• InChIKey: KFPCTKKHURXICM-PGUFJCEWSA-N
• XLogP: 5.51
• TPSA: 145.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.87
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]sulfonyl-(2-phenylpropan-2-yl)amino] acetate?

The IUPAC name of [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate (CID 87730981) is [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate.

What is the SMILES notation for [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate?

The canonical SMILES for [[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate is CC(=O)ON(C(C)(C)c1ccccc1)S(=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]sulfonyl-(2-phenylpropan-2-yl)amino] acetate?

The InChIKey is KFPCTKKHURXICM-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H50N2O8S/c1-28(40)46-38(36(2,3)32-16-7-6-8-17-32)47(43,44)33-18-13-15-29(24-33)14-9-12-23-45-22-11-5-4-10-21-37-26-35(42)30-19-20-34(41)31(25-30)27-39/h6-8,13,15-20,24-25,35,37,39,41-42H,4-5,9-12,14,21-23,26-27H2,1-3H3/t35-/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]sulfonyl-(2-phenylpropan-2-yl)amino] acetate?

[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]sulfonyl-(2-phenylpropan-2-yl)amino] acetate has a molecular weight of 670.87 g/mol, XLogP of 5.51, 21 rotatable bonds, 4 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]sulfonyl-(2-phenylpropan-2-yl)amino] acetate is sourced from PubChem (CID 87730981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).