3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid

C31H29FN4O7 — CID 123830860

About 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid

3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid (PubChem CID 123830860) has the molecular formula C31H29FN4O7 and a molecular weight of 588.59 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
• PubChem CID: 123830860
• Molecular Formula: C31H29FN4O7
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.20
• IUPAC Name: 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(-n4ccnc4)cc3)c(F)c2)C(=O)O)cc1
• InChI: InChI=1S/C31H29FN4O7/c1-31(2,3)43-30(41)34-22-9-5-20(6-10-22)27(37)35-25(28(38)39)17-19-4-13-26(24(32)16-19)42-29(40)21-7-11-23(12-8-21)36-15-14-33-18-36/h4-16,18,25H,17H2,1-3H3,(H,34,41)(H,35,37)(H,38,39)
• InChIKey: UZOYDCZZKJFIPM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid (CID 123830860) is 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(-n4ccnc4)cc3)c(F)c2)C(=O)O)cc1.

What is the InChIKey of 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?

The InChIKey is UZOYDCZZKJFIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O7/c1-31(2,3)43-30(41)34-22-9-5-20(6-10-22)27(37)35-25(28(38)39)17-19-4-13-26(24(32)16-19)42-29(40)21-7-11-23(12-8-21)36-15-14-33-18-36/h4-16,18,25H,17H2,1-3H3,(H,34,41)(H,35,37)(H,38,39).

What are the key properties of 3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid?

3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid has a molecular weight of 588.59 g/mol, XLogP of 5.00, 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-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 123830860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).