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

C35H33FN4O7 — CID 68607998

IUPAC3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5C)n4)c(F)c3)C(=O)O)o2)cc1
InChIInChI=1S/C35H33FN4O7/c1-19-6-9-22(10-7-19)28-14-15-29(45-28)31(41)38-27(33(42)43)18-21-8-12-25(26(36)17-21)30-39-32(47-40-30)24-13-11-23(16-20(24)2)37-34(44)46-35(3,4)5/h6-17,27H,18H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyKTUFHJROAMDIPO-UHFFFAOYSA-N
MW640.67 g/mol
LogP7.19
Rot. Bonds9

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

3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 68607998) has the molecular formula C35H33FN4O7 and a molecular weight of 640.67 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID68607998
Molecular FormulaC35H33FN4O7
Molecular Weight640.67 g/mol
Exact Mass640.23
IUPAC Name3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5C)n4)c(F)c3)C(=O)O)o2)cc1
InChIInChI=1S/C35H33FN4O7/c1-19-6-9-22(10-7-19)28-14-15-29(45-28)31(41)38-27(33(42)43)18-21-8-12-25(26(36)17-21)30-39-32(47-40-30)24-13-11-23(16-20(24)2)37-34(44)46-35(3,4)5/h6-17,27H,18H2,1-5H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyKTUFHJROAMDIPO-UHFFFAOYSA-N
XLogP7.19
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 68607998) is 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5C)n4)c(F)c3)C(=O)O)o2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is KTUFHJROAMDIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O7/c1-19-6-9-22(10-7-19)28-14-15-29(45-28)31(41)38-27(33(42)43)18-21-8-12-25(26(36)17-21)30-39-32(47-40-30)24-13-11-23(16-20(24)2)37-34(44)46-35(3,4)5/h6-17,27H,18H2,1-5H3,(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 640.67 g/mol, XLogP of 7.19, 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-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68607998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).