4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid

C41H46ClF3N2O10 — CID 135361971

About 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid

4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361971) has the molecular formula C41H46ClF3N2O10 and a molecular weight of 819.27 g/mol. Its IUPAC name is 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361971
• Molecular Formula: C41H46ClF3N2O10
• Molecular Weight: 819.27 g/mol
• Exact Mass: 818.28
• IUPAC Name: 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCC(O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(Cl)cc1CNCC(O)CC(=O)O
• InChI: InChI=1S/C41H46ClF3N2O10/c1-23-25(21-56-37-15-35(54-3)27(11-33(37)41(43,44)45)17-46-19-29(48)13-39(50)51)7-5-9-31(23)32-10-6-8-26(24(32)2)22-57-38-16-36(55-4)28(12-34(38)42)18-47-20-30(49)14-40(52)53/h5-12,15-16,29-30,46-49H,13-14,17-22H2,1-4H3,(H,50,51)(H,52,53)
• InChIKey: XSQOMLNCCCNOSJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 176.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.27
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid (CID 135361971) is 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid is COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(CNCC(O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(Cl)cc1CNCC(O)CC(=O)O.

What is the InChIKey of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is XSQOMLNCCCNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClF3N2O10/c1-23-25(21-56-37-15-35(54-3)27(11-33(37)41(43,44)45)17-46-19-29(48)13-39(50)51)7-5-9-31(23)32-10-6-8-26(24(32)2)22-57-38-16-36(55-4)28(12-34(38)42)18-47-20-30(49)14-40(52)53/h5-12,15-16,29-30,46-49H,13-14,17-22H2,1-4H3,(H,50,51)(H,52,53).

What are the key properties of 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid?

4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 819.27 g/mol, XLogP of 6.67, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).