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

C35H34N4O7 — CID 90206210

About 3-[3-methyl-5-[5-[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-methyl-5-[5-[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 90206210) has the molecular formula C35H34N4O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is 3-[3-methyl-5-[5-[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 Name: 3-[3-methyl-5-[5-[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: 90206210
• Molecular Formula: C35H34N4O7
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.24
• IUPAC Name: 3-[3-methyl-5-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(Cc3cc(C)cc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c3)C(=O)O)o2)cc1
• InChI: InChI=1S/C35H34N4O7/c1-20-6-8-23(9-7-20)28-14-15-29(44-28)31(40)37-27(33(41)42)19-22-16-21(2)17-25(18-22)30-38-32(46-39-30)24-10-12-26(13-11-24)36-34(43)45-35(3,4)5/h6-18,27H,19H2,1-5H3,(H,36,43)(H,37,40)(H,41,42)
• InChIKey: VLYJJXAZYAZYSX-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[5-[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-methyl-5-[5-[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 90206210) is 3-[3-methyl-5-[5-[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-methyl-5-[5-[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-methyl-5-[5-[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(Cc3cc(C)cc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c3)C(=O)O)o2)cc1.

What is the InChIKey of 3-[3-methyl-5-[5-[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 VLYJJXAZYAZYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O7/c1-20-6-8-23(9-7-20)28-14-15-29(44-28)31(40)37-27(33(41)42)19-22-16-21(2)17-25(18-22)30-38-32(46-39-30)24-10-12-26(13-11-24)36-34(43)45-35(3,4)5/h6-18,27H,19H2,1-5H3,(H,36,43)(H,37,40)(H,41,42).

What are the key properties of 3-[3-methyl-5-[5-[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-methyl-5-[5-[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 622.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[5-[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 90206210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).