2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol

C39H47Cl2N3O8S — CID 129020075

About 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol

2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 129020075) has the molecular formula C39H47Cl2N3O8S and a molecular weight of 788.79 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
• PubChem CID: 129020075
• Molecular Formula: C39H47Cl2N3O8S
• Molecular Weight: 788.79 g/mol
• Exact Mass: 787.25
• IUPAC Name: 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
• SMILES: Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1Cl
• InChI: InChI=1S/C39H47Cl2N3O8S/c1-26-28(7-4-8-32(26)33-9-5-10-35(38(33)41)50-14-6-12-44-13-11-30(47)21-44)23-52-37-17-36(29(16-34(37)40)19-43-39(2,24-45)25-46)51-22-27-15-31(20-42-18-27)53(3,48)49/h4-5,7-10,15-18,20,30,43,45-47H,6,11-14,19,21-25H2,1-3H3/t30-/m1/s1
• InChIKey: PRRHHFOXAJVMKV-SSEXGKCCSA-N
• XLogP: 5.59
• TPSA: 150.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.79
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?

The IUPAC name of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol (CID 129020075) is 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol.

What is the SMILES notation for 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?

The canonical SMILES for 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol is Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1Cl.

What is the InChIKey of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?

The InChIKey is PRRHHFOXAJVMKV-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H47Cl2N3O8S/c1-26-28(7-4-8-32(26)33-9-5-10-35(38(33)41)50-14-6-12-44-13-11-30(47)21-44)23-52-37-17-36(29(16-34(37)40)19-43-39(2,24-45)25-46)51-22-27-15-31(20-42-18-27)53(3,48)49/h4-5,7-10,15-18,20,30,43,45-47H,6,11-14,19,21-25H2,1-3H3/t30-/m1/s1.

What are the key properties of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?

2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 788.79 g/mol, XLogP of 5.59, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 129020075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).