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

C36H35FN4O7 — CID 68594780

IUPAC2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCC(=O)N(Cc1ccc(-c2ccc(C)cc2)o1)C(Cc1ccc(-c2noc(-c3ccc(NC(=O)OC(C)(C)C)cc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C36H35FN4O7/c1-21-6-9-24(10-7-21)31-17-15-27(46-31)20-41(22(2)42)30(34(43)44)19-23-8-16-28(29(37)18-23)32-39-33(48-40-32)25-11-13-26(14-12-25)38-35(45)47-36(3,4)5/h6-18,30H,19-20H2,1-5H3,(H,38,45)(H,43,44)
InChIKeyGKLMLSYVVZDJDR-UHFFFAOYSA-N
MW654.70 g/mol
LogP7.50
Rot. Bonds10

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

2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 68594780) has the molecular formula C36H35FN4O7 and a molecular weight of 654.70 g/mol. Its IUPAC name is 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID68594780
Molecular FormulaC36H35FN4O7
Molecular Weight654.70 g/mol
Exact Mass654.25
IUPAC Name2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCC(=O)N(Cc1ccc(-c2ccc(C)cc2)o1)C(Cc1ccc(-c2noc(-c3ccc(NC(=O)OC(C)(C)C)cc3)n2)c(F)c1)C(=O)O
InChIInChI=1S/C36H35FN4O7/c1-21-6-9-24(10-7-21)31-17-15-27(46-31)20-41(22(2)42)30(34(43)44)19-23-8-16-28(29(37)18-23)32-39-33(48-40-32)25-11-13-26(14-12-25)38-35(45)47-36(3,4)5/h6-18,30H,19-20H2,1-5H3,(H,38,45)(H,43,44)
InChIKeyGKLMLSYVVZDJDR-UHFFFAOYSA-N
XLogP7.50
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 68594780) is 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(=O)N(Cc1ccc(-c2ccc(C)cc2)o1)C(Cc1ccc(-c2noc(-c3ccc(NC(=O)OC(C)(C)C)cc3)n2)c(F)c1)C(=O)O.
What is the InChIKey of 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is GKLMLSYVVZDJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O7/c1-21-6-9-24(10-7-21)31-17-15-27(46-31)20-41(22(2)42)30(34(43)44)19-23-8-16-28(29(37)18-23)32-39-33(48-40-32)25-11-13-26(14-12-25)38-35(45)47-36(3,4)5/h6-18,30H,19-20H2,1-5H3,(H,38,45)(H,43,44).
What are the key properties of 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 654.70 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 68594780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).