3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid

C36H40FN5O6 — CID 53374811

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid
SMILESCC1CCN(Cc2cccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)CC1
InChIInChI=1S/C36H40FN5O6/c1-22-14-16-42(17-15-22)21-24-6-5-7-26(18-24)32(43)39-30(34(44)45)20-23-8-13-28(29(37)19-23)31-40-33(48-41-31)25-9-11-27(12-10-25)38-35(46)47-36(2,3)4/h5-13,18-19,22,30H,14-17,20-21H2,1-4H3,(H,38,46)(H,39,43)(H,44,45)
InChIKeyNANWTFSJEWUPIX-UHFFFAOYSA-N
MW657.74 g/mol
LogP6.55
Rot. Bonds10

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid (PubChem CID 53374811) has the molecular formula C36H40FN5O6 and a molecular weight of 657.74 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid
PubChem CID53374811
Molecular FormulaC36H40FN5O6
Molecular Weight657.74 g/mol
Exact Mass657.30
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid
SMILESCC1CCN(Cc2cccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)CC1
InChIInChI=1S/C36H40FN5O6/c1-22-14-16-42(17-15-22)21-24-6-5-7-26(18-24)32(43)39-30(34(44)45)20-23-8-13-28(29(37)19-23)31-40-33(48-41-31)25-9-11-27(12-10-25)38-35(46)47-36(2,3)4/h5-13,18-19,22,30H,14-17,20-21H2,1-4H3,(H,38,46)(H,39,43)(H,44,45)
InChIKeyNANWTFSJEWUPIX-UHFFFAOYSA-N
XLogP6.55
TPSA146.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid (CID 53374811) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid is CC1CCN(Cc2cccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)CC1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid?
The InChIKey is NANWTFSJEWUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O6/c1-22-14-16-42(17-15-22)21-24-6-5-7-26(18-24)32(43)39-30(34(44)45)20-23-8-13-28(29(37)19-23)31-40-33(48-41-31)25-9-11-27(12-10-25)38-35(46)47-36(2,3)4/h5-13,18-19,22,30H,14-17,20-21H2,1-4H3,(H,38,46)(H,39,43)(H,44,45).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid has a molecular weight of 657.74 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53374811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).