2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C33H39ClN4O6 — CID 156787041

About 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 156787041) has the molecular formula C33H39ClN4O6 and a molecular weight of 623.15 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 156787041
• Molecular Formula: C33H39ClN4O6
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.26
• IUPAC Name: 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: Cc1c(COc2ccc(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(-c2noc(CN3CC[C@@H](O)C3)n2)c1C
• InChI: InChI=1S/C33H39ClN4O6/c1-21-24(17-43-30-10-9-23(13-29(30)34)14-35-33(18-39,19-40)20-41)5-3-6-26(21)27-7-4-8-28(22(27)2)32-36-31(44-37-32)16-38-12-11-25(42)15-38/h3-10,13,25,35,39-42H,11-12,14-20H2,1-2H3/t25-/m1/s1
• InChIKey: SABRIBKWDVSYRH-RUZDIDTESA-N
• XLogP: 3.62
• TPSA: 144.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 156787041) is 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1c(COc2ccc(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(-c2noc(CN3CC[C@@H](O)C3)n2)c1C.

What is the InChIKey of 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is SABRIBKWDVSYRH-RUZDIDTESA-N. The full InChI is InChI=1S/C33H39ClN4O6/c1-21-24(17-43-30-10-9-23(13-29(30)34)14-35-33(18-39,19-40)20-41)5-3-6-26(21)27-7-4-8-28(22(27)2)32-36-31(44-37-32)16-38-12-11-25(42)15-38/h3-10,13,25,35,39-42H,11-12,14-20H2,1-2H3/t25-/m1/s1.

What are the key properties of 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 623.15 g/mol, XLogP of 3.62, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 156787041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).