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

C33H28FN5O9 — CID 53374608

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C33H28FN5O9/c1-33(2,3)47-32(43)35-21-9-5-20(6-10-21)30-37-28(38-48-30)23-13-4-18(16-24(23)34)17-25(31(41)42)36-29(40)27-15-14-26(46-27)19-7-11-22(12-8-19)39(44)45/h4-16,25H,17H2,1-3H3,(H,35,43)(H,36,40)(H,41,42)
InChIKeyCCNCEARSQYJQPB-UHFFFAOYSA-N
MW657.61 g/mol
LogP6.48
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-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 53374608) has the molecular formula C33H28FN5O9 and a molecular weight of 657.61 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-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID53374608
Molecular FormulaC33H28FN5O9
Molecular Weight657.61 g/mol
Exact Mass657.19
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C33H28FN5O9/c1-33(2,3)47-32(43)35-21-9-5-20(6-10-21)30-37-28(38-48-30)23-13-4-18(16-24(23)34)17-25(31(41)42)36-29(40)27-15-14-26(46-27)19-7-11-22(12-8-19)39(44)45/h4-16,25H,17H2,1-3H3,(H,35,43)(H,36,40)(H,41,42)
InChIKeyCCNCEARSQYJQPB-UHFFFAOYSA-N
XLogP6.48
TPSA199.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid (CID 53374608) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)C(=O)O)cc3F)no2)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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is CCNCEARSQYJQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O9/c1-33(2,3)47-32(43)35-21-9-5-20(6-10-21)30-37-28(38-48-30)23-13-4-18(16-24(23)34)17-25(31(41)42)36-29(40)27-15-14-26(46-27)19-7-11-22(12-8-19)39(44)45/h4-16,25H,17H2,1-3H3,(H,35,43)(H,36,40)(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-nitrophenyl)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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 657.61 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-nitrophenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53374608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).