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

C42H56N2O5 — CID 24876564

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

2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol (PubChem CID 24876564) has the molecular formula C42H56N2O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol.

Molecular Properties

• Compound Name: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol
• PubChem CID: 24876564
• Molecular Formula: C42H56N2O5
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.42
• IUPAC Name: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol
• SMILES: CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O)C(C)C
• InChI: InChI=1S/C42H56N2O5/c1-30(2)44(31(3)4)24-22-38(34-11-6-5-7-12-34)39-26-33(15-19-41(39)47)10-8-9-25-49-37-17-13-32(14-18-37)21-23-43-28-42(48)35-16-20-40(46)36(27-35)29-45/h5-7,11-20,26-27,30-31,38,42-43,45-48H,8-10,21-25,28-29H2,1-4H3/t38-,42+/m1/s1
• InChIKey: BBKNEJRUSCLTOC-GTZDIBSYSA-N
• XLogP: 7.50
• TPSA: 105.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	7.50
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-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol?

The IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol (CID 24876564) is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol.

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

The canonical SMILES for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol is CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O)C(C)C.

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

The InChIKey is BBKNEJRUSCLTOC-GTZDIBSYSA-N. The full InChI is InChI=1S/C42H56N2O5/c1-30(2)44(31(3)4)24-22-38(34-11-6-5-7-12-34)39-26-33(15-19-41(39)47)10-8-9-25-49-37-17-13-32(14-18-37)21-23-43-28-42(48)35-16-20-40(46)36(27-35)29-45/h5-7,11-20,26-27,30-31,38,42-43,45-48H,8-10,21-25,28-29H2,1-4H3/t38-,42+/m1/s1.

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

2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol has a molecular weight of 668.92 g/mol, XLogP of 7.50, 20 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-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]butyl]phenol is sourced from PubChem (CID 24876564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).