2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol

C40H52N2O5 — CID 24876408

About 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol

2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol (PubChem CID 24876408) has the molecular formula C40H52N2O5 and a molecular weight of 640.87 g/mol. Its IUPAC name is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
• PubChem CID: 24876408
• Molecular Formula: C40H52N2O5
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.39
• IUPAC Name: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
• SMILES: CC(C)N(CC[C@H](c1ccccc1)c1cc(CCOc2cccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C
• InChI: InChI=1S/C40H52N2O5/c1-28(2)42(29(3)4)21-18-36(32-10-6-5-7-11-32)37-24-31(13-15-39(37)45)19-22-47-35-12-8-9-30(23-35)17-20-41-26-40(46)33-14-16-38(44)34(25-33)27-43/h5-16,23-25,28-29,36,40-41,43-46H,17-22,26-27H2,1-4H3/t36-,40+/m1/s1
• InChIKey: DGNVYIOSBFKLNU-PGSXYRMZSA-N
• XLogP: 6.72
• TPSA: 105.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol?

The IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol (CID 24876408) is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol.

What is the SMILES notation for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol?

The canonical SMILES for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol is CC(C)N(CC[C@H](c1ccccc1)c1cc(CCOc2cccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C.

What is the InChIKey of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol?

The InChIKey is DGNVYIOSBFKLNU-PGSXYRMZSA-N. The full InChI is InChI=1S/C40H52N2O5/c1-28(2)42(29(3)4)21-18-36(32-10-6-5-7-11-32)37-24-31(13-15-39(37)45)19-22-47-35-12-8-9-30(23-35)17-20-41-26-40(46)33-14-16-38(44)34(25-33)27-43/h5-16,23-25,28-29,36,40-41,43-46H,17-22,26-27H2,1-4H3/t36-,40+/m1/s1.

What are the key properties of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol?

2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol has a molecular weight of 640.87 g/mol, XLogP of 6.72, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol is sourced from PubChem (CID 24876408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).