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

C35H34FN5O7 — CID 68592573

IUPAC2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCN(C)c1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1
InChIInChI=1S/C35H34FN5O7/c1-35(2,3)47-34(45)37-23-11-7-22(8-12-23)32-39-30(40-48-32)25-15-6-20(18-26(25)36)19-27(33(43)44)38-31(42)29-17-16-28(46-29)21-9-13-24(14-10-21)41(4)5/h6-18,27H,19H2,1-5H3,(H,37,45)(H,38,42)(H,43,44)
InChIKeyNKOGEWAFAWKZAV-UHFFFAOYSA-N
MW655.68 g/mol
LogP6.64
Rot. Bonds10

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

2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 68592573) has the molecular formula C35H34FN5O7 and a molecular weight of 655.68 g/mol. Its IUPAC name is 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID68592573
Molecular FormulaC35H34FN5O7
Molecular Weight655.68 g/mol
Exact Mass655.24
IUPAC Name2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCN(C)c1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1
InChIInChI=1S/C35H34FN5O7/c1-35(2,3)47-34(45)37-23-11-7-22(8-12-23)32-39-30(40-48-32)25-15-6-20(18-26(25)36)19-27(33(43)44)38-31(42)29-17-16-28(46-29)21-9-13-24(14-10-21)41(4)5/h6-18,27H,19H2,1-5H3,(H,37,45)(H,38,42)(H,43,44)
InChIKeyNKOGEWAFAWKZAV-UHFFFAOYSA-N
XLogP6.64
TPSA160.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 68592573) is 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CN(C)c1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1.
What is the InChIKey of 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is NKOGEWAFAWKZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O7/c1-35(2,3)47-34(45)37-23-11-7-22(8-12-23)32-39-30(40-48-32)25-15-6-20(18-26(25)36)19-27(33(43)44)38-31(42)29-17-16-28(46-29)21-9-13-24(14-10-21)41(4)5/h6-18,27H,19H2,1-5H3,(H,37,45)(H,38,42)(H,43,44).
What are the key properties of 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 655.68 g/mol, XLogP of 6.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(dimethylamino)phenyl]furan-2-carbonyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 68592573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).