4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C40H44F6N4O10 — CID 135361353

IUPAC4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCC(O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CNCC(O)CC(=O)O
InChIInChI=1S/C40H44F6N4O10/c1-21-23(19-59-37-31(39(41,42)43)11-25(35(49-37)57-3)15-47-17-27(51)13-33(53)54)7-5-9-29(21)30-10-6-8-24(22(30)2)20-60-38-32(40(44,45)46)12-26(36(50-38)58-4)16-48-18-28(52)14-34(55)56/h5-12,27-28,47-48,51-52H,13-20H2,1-4H3,(H,53,54)(H,55,56)
InChIKeySLILBVSZMIHBMT-UHFFFAOYSA-N
MW854.80 g/mol
LogP5.82
Rot. Bonds21

About 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361353) has the molecular formula C40H44F6N4O10 and a molecular weight of 854.80 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID135361353
Molecular FormulaC40H44F6N4O10
Molecular Weight854.80 g/mol
Exact Mass854.30
IUPAC Name4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCC(O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CNCC(O)CC(=O)O
InChIInChI=1S/C40H44F6N4O10/c1-21-23(19-59-37-31(39(41,42)43)11-25(35(49-37)57-3)15-47-17-27(51)13-33(53)54)7-5-9-29(21)30-10-6-8-24(22(30)2)20-60-38-32(40(44,45)46)12-26(36(50-38)58-4)16-48-18-28(52)14-34(55)56/h5-12,27-28,47-48,51-52H,13-20H2,1-4H3,(H,53,54)(H,55,56)
InChIKeySLILBVSZMIHBMT-UHFFFAOYSA-N
XLogP5.82
TPSA201.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500854.80
LogP ≤ 55.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361353) is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCC(O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CNCC(O)CC(=O)O.
What is the InChIKey of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is SLILBVSZMIHBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F6N4O10/c1-21-23(19-59-37-31(39(41,42)43)11-25(35(49-37)57-3)15-47-17-27(51)13-33(53)54)7-5-9-29(21)30-10-6-8-24(22(30)2)20-60-38-32(40(44,45)46)12-26(36(50-38)58-4)16-48-18-28(52)14-34(55)56/h5-12,27-28,47-48,51-52H,13-20H2,1-4H3,(H,53,54)(H,55,56).
What are the key properties of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 854.80 g/mol, XLogP of 5.82, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).