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

C35H31F3N4O7 — CID 68600507

IUPAC2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)cc3C(F)(F)F)C(=O)O)o2)cc1
InChIInChI=1S/C35H31F3N4O7/c1-19-5-7-20(8-6-19)27-15-16-28(47-27)30(43)40-26(32(44)45)18-22-9-10-23(17-25(22)35(36,37)38)29-41-31(49-42-29)21-11-13-24(14-12-21)39-33(46)48-34(2,3)4/h5-17,26H,18H2,1-4H3,(H,39,46)(H,40,43)(H,44,45)
InChIKeyDBQMKJZABZCPSU-UHFFFAOYSA-N
MW676.65 g/mol
LogP7.76
Rot. Bonds9

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

2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 68600507) has the molecular formula C35H31F3N4O7 and a molecular weight of 676.65 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID68600507
Molecular FormulaC35H31F3N4O7
Molecular Weight676.65 g/mol
Exact Mass676.21
IUPAC Name2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)cc3C(F)(F)F)C(=O)O)o2)cc1
InChIInChI=1S/C35H31F3N4O7/c1-19-5-7-20(8-6-19)27-15-16-28(47-27)30(43)40-26(32(44)45)18-22-9-10-23(17-25(22)35(36,37)38)29-41-31(49-42-29)21-11-13-24(14-12-21)39-33(46)48-34(2,3)4/h5-17,26H,18H2,1-4H3,(H,39,46)(H,40,43)(H,44,45)
InChIKeyDBQMKJZABZCPSU-UHFFFAOYSA-N
XLogP7.76
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid (CID 68600507) is 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)cc3C(F)(F)F)C(=O)O)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is DBQMKJZABZCPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O7/c1-19-5-7-20(8-6-19)27-15-16-28(47-27)30(43)40-26(32(44)45)18-22-9-10-23(17-25(22)35(36,37)38)29-41-31(49-42-29)21-11-13-24(14-12-21)39-33(46)48-34(2,3)4/h5-17,26H,18H2,1-4H3,(H,39,46)(H,40,43)(H,44,45).
What are the key properties of 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid?
2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 676.65 g/mol, XLogP of 7.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]-3-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 68600507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).