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

C33H28F2N4O6S — CID 53374609

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(F)cc5)s4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C33H28F2N4O6S/c1-33(2,3)44-32(43)36-22-11-7-20(8-12-22)30-38-28(39-45-30)23-13-4-18(16-24(23)35)17-25(31(41)42)37-29(40)27-15-14-26(46-27)19-5-9-21(34)10-6-19/h4-16,25H,17H2,1-3H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyBJYYLBUMDUEDGS-UHFFFAOYSA-N
MW646.67 g/mol
LogP7.18
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-fluorophenyl)thiophene-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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 53374609) has the molecular formula C33H28F2N4O6S and a molecular weight of 646.67 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-[[5-(4-fluorophenyl)thiophene-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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID53374609
Molecular FormulaC33H28F2N4O6S
Molecular Weight646.67 g/mol
Exact Mass646.17
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(F)cc5)s4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C33H28F2N4O6S/c1-33(2,3)44-32(43)36-22-11-7-20(8-12-22)30-38-28(39-45-30)23-13-4-18(16-24(23)35)17-25(31(41)42)37-29(40)27-15-14-26(46-27)19-5-9-21(34)10-6-19/h4-16,25H,17H2,1-3H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyBJYYLBUMDUEDGS-UHFFFAOYSA-N
XLogP7.18
TPSA143.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 57.18
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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[5-(4-fluorophenyl)thiophene-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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid (CID 53374609) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-fluorophenyl)thiophene-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-[[5-(4-fluorophenyl)thiophene-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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(F)cc5)s4)C(=O)O)cc3F)no2)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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is BJYYLBUMDUEDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O6S/c1-33(2,3)44-32(43)36-22-11-7-20(8-12-22)30-38-28(39-45-30)23-13-4-18(16-24(23)35)17-25(31(41)42)37-29(40)27-15-14-26(46-27)19-5-9-21(34)10-6-19/h4-16,25H,17H2,1-3H3,(H,36,43)(H,37,40)(H,41,42).
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-[[5-(4-fluorophenyl)thiophene-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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 646.67 g/mol, XLogP of 7.18, 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-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53374609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).