(2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol

C33H44N2O5 — CID 134282523

About (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol

(2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol (PubChem CID 134282523) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol.

Molecular Properties

• Compound Name: (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol
• PubChem CID: 134282523
• Molecular Formula: C33H44N2O5
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol
• SMILES: Cc1c(OCCCN[C@@H](c2ccccc2)[C@H](O)CO)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C33H44N2O5/c1-24-28(29-13-7-15-32(25(29)2)40-21-9-18-35-19-16-27(37)22-35)12-6-14-31(24)39-20-8-17-34-33(30(38)23-36)26-10-4-3-5-11-26/h3-7,10-15,27,30,33-34,36-38H,8-9,16-23H2,1-2H3/t27-,30-,33+/m1/s1
• InChIKey: IQYCVHPCIZMJIG-JUQKIHQQSA-N
• XLogP: 4.26
• TPSA: 94.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
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 (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol?

The IUPAC name of (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol (CID 134282523) is (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol.

What is the SMILES notation for (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol?

The canonical SMILES for (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol is Cc1c(OCCCN[C@@H](c2ccccc2)[C@H](O)CO)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol?

The InChIKey is IQYCVHPCIZMJIG-JUQKIHQQSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-24-28(29-13-7-15-32(25(29)2)40-21-9-18-35-19-16-27(37)22-35)12-6-14-31(24)39-20-8-17-34-33(30(38)23-36)26-10-4-3-5-11-26/h3-7,10-15,27,30,33-34,36-38H,8-9,16-23H2,1-2H3/t27-,30-,33+/m1/s1.

What are the key properties of (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol?

(2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol has a molecular weight of 548.72 g/mol, XLogP of 4.26, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[3-[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-3-phenylpropane-1,2-diol is sourced from PubChem (CID 134282523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).