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

C38H42F4N4O10 — CID 135361206

IUPAC4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)C(F)(F)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C38H42F4N4O10/c1-21-25(19-55-31-13-11-23(33(45-31)53-3)15-43-17-29(47)37(39,40)35(49)50)7-5-9-27(21)28-10-6-8-26(22(28)2)20-56-32-14-12-24(34(46-32)54-4)16-44-18-30(48)38(41,42)36(51)52/h5-14,29-30,43-44,47-48H,15-20H2,1-4H3,(H,49,50)(H,51,52)
InChIKeyRPUJCVIANZLRBK-UHFFFAOYSA-N
MW790.76 g/mol
LogP4.28
Rot. Bonds21

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

4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid (PubChem CID 135361206) has the molecular formula C38H42F4N4O10 and a molecular weight of 790.76 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid
PubChem CID135361206
Molecular FormulaC38H42F4N4O10
Molecular Weight790.76 g/mol
Exact Mass790.28
IUPAC Name4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)C(F)(F)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(O)C(F)(F)C(=O)O
InChIInChI=1S/C38H42F4N4O10/c1-21-25(19-55-31-13-11-23(33(45-31)53-3)15-43-17-29(47)37(39,40)35(49)50)7-5-9-27(21)28-10-6-8-26(22(28)2)20-56-32-14-12-24(34(46-32)54-4)16-44-18-30(48)38(41,42)36(51)52/h5-14,29-30,43-44,47-48H,15-20H2,1-4H3,(H,49,50)(H,51,52)
InChIKeyRPUJCVIANZLRBK-UHFFFAOYSA-N
XLogP4.28
TPSA201.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.76
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-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-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?
The IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid (CID 135361206) is 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)C(F)(F)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(O)C(F)(F)C(=O)O.
What is the InChIKey of 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?
The InChIKey is RPUJCVIANZLRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F4N4O10/c1-21-25(19-55-31-13-11-23(33(45-31)53-3)15-43-17-29(47)37(39,40)35(49)50)7-5-9-27(21)28-10-6-8-26(22(28)2)20-56-32-14-12-24(34(46-32)54-4)16-44-18-30(48)38(41,42)36(51)52/h5-14,29-30,43-44,47-48H,15-20H2,1-4H3,(H,49,50)(H,51,52).
What are the key properties of 4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?
4-[[6-[[3-[3-[[5-[[(3-carboxy-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid has a molecular weight of 790.76 g/mol, XLogP of 4.28, 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-3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 135361206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).