[(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite

C42H52ClIN2O7 — CID 129049898

About [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite

[(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (PubChem CID 129049898) has the molecular formula C42H52ClIN2O7 and a molecular weight of 859.24 g/mol. Its IUPAC name is [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite.

Molecular Properties

• Compound Name: [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• PubChem CID: 129049898
• Molecular Formula: C42H52ClIN2O7
• Molecular Weight: 859.24 g/mol
• Exact Mass: 858.25
• IUPAC Name: [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• SMILES: Cc1cccc(C)c1COc1cc(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](OI)C4)c3C)c2C)c(Cl)cc1CNC(CO)(CO)CO
• InChI: InChI=1S/C42H52ClIN2O7/c1-28-9-5-10-29(2)37(28)24-52-40-20-41(38(43)19-33(40)21-45-42(25-47,26-48)27-49)51-23-32-11-6-12-35(30(32)3)36-13-7-14-39(31(36)4)50-18-8-16-46-17-15-34(22-46)53-44/h5-7,9-14,19-20,34,45,47-49H,8,15-18,21-27H2,1-4H3/t34-/m1/s1
• InChIKey: GWMZZZVKBRLOGD-UUWRZZSWSA-N
• XLogP: 7.41
• TPSA: 112.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.24
LogP ≤ 5	7.41
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The IUPAC name of [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (CID 129049898) is [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite.

What is the SMILES notation for [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The canonical SMILES for [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is Cc1cccc(C)c1COc1cc(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](OI)C4)c3C)c2C)c(Cl)cc1CNC(CO)(CO)CO.

What is the InChIKey of [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The InChIKey is GWMZZZVKBRLOGD-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H52ClIN2O7/c1-28-9-5-10-29(2)37(28)24-52-40-20-41(38(43)19-33(40)21-45-42(25-47,26-48)27-49)51-23-32-11-6-12-35(30(32)3)36-13-7-14-39(31(36)4)50-18-8-16-46-17-15-34(22-46)53-44/h5-7,9-14,19-20,34,45,47-49H,8,15-18,21-27H2,1-4H3/t34-/m1/s1.

What are the key properties of [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

[(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite has a molecular weight of 859.24 g/mol, XLogP of 7.41, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[3-[3-[[2-chloro-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[(2,6-dimethylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is sourced from PubChem (CID 129049898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).