3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid

C35H32FN5O6 — CID 53371896

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2cccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)n2)cc1
InChIInChI=1S/C35H32FN5O6/c1-20-8-11-22(12-9-20)27-6-5-7-28(38-27)31(42)39-29(33(43)44)19-21-10-17-25(26(36)18-21)30-40-32(47-41-30)23-13-15-24(16-14-23)37-34(45)46-35(2,3)4/h5-18,29H,19H2,1-4H3,(H,37,45)(H,39,42)(H,43,44)
InChIKeyQTSSCSZJTQMLSM-UHFFFAOYSA-N
MW637.67 g/mol
LogP6.69
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 53371896) has the molecular formula C35H32FN5O6 and a molecular weight of 637.67 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-[[6-(4-methylphenyl)pyridine-2-carbonyl]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-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID53371896
Molecular FormulaC35H32FN5O6
Molecular Weight637.67 g/mol
Exact Mass637.23
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2cccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)n2)cc1
InChIInChI=1S/C35H32FN5O6/c1-20-8-11-22(12-9-20)27-6-5-7-28(38-27)31(42)39-29(33(43)44)19-21-10-17-25(26(36)18-21)30-40-32(47-41-30)23-13-15-24(16-14-23)37-34(45)46-35(2,3)4/h5-18,29H,19H2,1-4H3,(H,37,45)(H,39,42)(H,43,44)
InChIKeyQTSSCSZJTQMLSM-UHFFFAOYSA-N
XLogP6.69
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 56.69
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-[[6-(4-methylphenyl)pyridine-2-carbonyl]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-[[6-(4-methylphenyl)pyridine-2-carbonyl]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-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid (CID 53371896) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]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-[[6-(4-methylphenyl)pyridine-2-carbonyl]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-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2cccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)n2)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-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is QTSSCSZJTQMLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O6/c1-20-8-11-22(12-9-20)27-6-5-7-28(38-27)31(42)39-29(33(43)44)19-21-10-17-25(26(36)18-21)30-40-32(47-41-30)23-13-15-24(16-14-23)37-34(45)46-35(2,3)4/h5-18,29H,19H2,1-4H3,(H,37,45)(H,39,42)(H,43,44).
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-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 637.67 g/mol, XLogP of 6.69, 9 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-[[6-(4-methylphenyl)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53371896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).