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

C34H31FN4O8 — CID 68590893

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-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/C34H31FN4O8/c1-34(2,3)46-33(43)36-22-10-6-21(7-11-22)31-38-29(39-47-31)24-14-5-19(17-25(24)35)18-26(32(41)42)37-30(40)28-16-15-27(45-28)20-8-12-23(44-4)13-9-20/h5-17,26H,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyUNKAQHSTFJVVKP-UHFFFAOYSA-N
MW642.64 g/mol
LogP6.58
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-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 68590893) has the molecular formula C34H31FN4O8 and a molecular weight of 642.64 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-methoxyphenyl)furan-2-carbonyl]amino]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-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID68590893
Molecular FormulaC34H31FN4O8
Molecular Weight642.64 g/mol
Exact Mass642.21
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-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/C34H31FN4O8/c1-34(2,3)46-33(43)36-22-10-6-21(7-11-22)31-38-29(39-47-31)24-14-5-19(17-25(24)35)18-26(32(41)42)37-30(40)28-16-15-27(45-28)20-8-12-23(44-4)13-9-20/h5-17,26H,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyUNKAQHSTFJVVKP-UHFFFAOYSA-N
XLogP6.58
TPSA166.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.64
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]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-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid (CID 68590893) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]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-methoxyphenyl)furan-2-carbonyl]amino]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-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid is COc1ccc(-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 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is UNKAQHSTFJVVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O8/c1-34(2,3)46-33(43)36-22-10-6-21(7-11-22)31-38-29(39-47-31)24-14-5-19(17-25(24)35)18-26(32(41)42)37-30(40)28-16-15-27(45-28)20-8-12-23(44-4)13-9-20/h5-17,26H,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42).
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-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 642.64 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxyphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68590893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).