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

C32H34F2N6O7S — CID 53371769

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)N4CCN(c5ccccc5F)CC4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C32H34F2N6O7S/c1-32(2,3)46-31(43)35-22-11-9-21(10-12-22)29-36-28(37-47-29)23-13-8-20(18-25(23)34)19-26(30(41)42)38-48(44,45)40-16-14-39(15-17-40)27-7-5-4-6-24(27)33/h4-13,18,26,38H,14-17,19H2,1-3H3,(H,35,43)(H,41,42)
InChIKeyVJTRKHUZZFQHNU-UHFFFAOYSA-N
MW684.72 g/mol
LogP4.68
Rot. Bonds10

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 53371769) has the molecular formula C32H34F2N6O7S and a molecular weight of 684.72 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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID53371769
Molecular FormulaC32H34F2N6O7S
Molecular Weight684.72 g/mol
Exact Mass684.22
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)N4CCN(c5ccccc5F)CC4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C32H34F2N6O7S/c1-32(2,3)46-31(43)35-22-11-9-21(10-12-22)29-36-28(37-47-29)23-13-8-20(18-25(23)34)19-26(30(41)42)38-48(44,45)40-16-14-39(15-17-40)27-7-5-4-6-24(27)33/h4-13,18,26,38H,14-17,19H2,1-3H3,(H,35,43)(H,41,42)
InChIKeyVJTRKHUZZFQHNU-UHFFFAOYSA-N
XLogP4.68
TPSA167.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.72
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid (CID 53371769) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)N4CCN(c5ccccc5F)CC4)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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is VJTRKHUZZFQHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O7S/c1-32(2,3)46-31(43)35-22-11-9-21(10-12-22)29-36-28(37-47-29)23-13-8-20(18-25(23)34)19-26(30(41)42)38-48(44,45)40-16-14-39(15-17-40)27-7-5-4-6-24(27)33/h4-13,18,26,38H,14-17,19H2,1-3H3,(H,35,43)(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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 684.72 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[4-(2-fluorophenyl)piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 53371769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).