3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid

C37H37FN6O6 — CID 53372288

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)c1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
InChIInChI=1S/C37H37FN6O6/c1-21(2)23-7-9-24(10-8-23)26-13-17-31(39-20-26)42-35(47)41-30(34(45)46)19-22-6-16-28(29(38)18-22)32-43-33(50-44-32)25-11-14-27(15-12-25)40-36(48)49-37(3,4)5/h6-18,20-21,30H,19H2,1-5H3,(H,40,48)(H,45,46)(H2,39,41,42,47)
InChIKeyAAXASLAPALATEV-UHFFFAOYSA-N
MW680.74 g/mol
LogP7.89
Rot. Bonds10

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 53372288) has the molecular formula C37H37FN6O6 and a molecular weight of 680.74 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-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
PubChem CID53372288
Molecular FormulaC37H37FN6O6
Molecular Weight680.74 g/mol
Exact Mass680.28
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(C)c1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
InChIInChI=1S/C37H37FN6O6/c1-21(2)23-7-9-24(10-8-23)26-13-17-31(39-20-26)42-35(47)41-30(34(45)46)19-22-6-16-28(29(38)18-22)32-43-33(50-44-32)25-11-14-27(15-12-25)40-36(48)49-37(3,4)5/h6-18,20-21,30H,19H2,1-5H3,(H,40,48)(H,45,46)(H2,39,41,42,47)
InChIKeyAAXASLAPALATEV-UHFFFAOYSA-N
XLogP7.89
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 57.89
H-Bond Donors ≤ 54
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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]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-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (CID 53372288) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is CC(C)c1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is AAXASLAPALATEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O6/c1-21(2)23-7-9-24(10-8-23)26-13-17-31(39-20-26)42-35(47)41-30(34(45)46)19-22-6-16-28(29(38)18-22)32-43-33(50-44-32)25-11-14-27(15-12-25)40-36(48)49-37(3,4)5/h6-18,20-21,30H,19H2,1-5H3,(H,40,48)(H,45,46)(H2,39,41,42,47).
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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 680.74 g/mol, XLogP of 7.89, 10 rotatable bonds, 4 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-propan-2-ylphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 53372288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).