4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)

C36H40F2N10O6 — CID 162752067

About 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)

4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) (PubChem CID 162752067) has the molecular formula C36H40F2N10O6 and a molecular weight of 746.78 g/mol. Its IUPAC name is 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal).

Molecular Properties

• Compound Name: 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
• PubChem CID: 162752067
• Molecular Formula: C36H40F2N10O6
• Molecular Weight: 746.78 g/mol
• Exact Mass: 746.31
• IUPAC Name: 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
• SMILES: C=C(Cc1cc(NC)c(C(=O)O)cc1F)Cc1cc(NC)c(C(=O)O)cc1F.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1
• InChI: InChI=1S/C20H20F2N2O4.2C8H10N4O/c1-10(4-11-6-17(23-2)13(19(25)26)8-15(11)21)5-12-7-18(24-3)14(20(27)28)9-16(12)22;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12/h6-9,23-24H,1,4-5H2,2-3H3,(H,25,26)(H,27,28);2*1-6H,9-10H2/b;2*7-1-,8-2+
• InChIKey: FLCWUUDSNOICKD-SCCJYFDBSA-N
• XLogP: 3.15
• TPSA: 272.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

The IUPAC name of 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) (CID 162752067) is 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal).

What is the SMILES notation for 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

The canonical SMILES for 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) is C=C(Cc1cc(NC)c(C(=O)O)cc1F)Cc1cc(NC)c(C(=O)O)cc1F.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1.

What is the InChIKey of 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

The InChIKey is FLCWUUDSNOICKD-SCCJYFDBSA-N. The full InChI is InChI=1S/C20H20F2N2O4.2C8H10N4O/c1-10(4-11-6-17(23-2)13(19(25)26)8-15(11)21)5-12-7-18(24-3)14(20(27)28)9-16(12)22;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12/h6-9,23-24H,1,4-5H2,2-3H3,(H,25,26)(H,27,28);2*1-6H,9-10H2/b;2*7-1-,8-2+.

What are the key properties of 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)?

4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) has a molecular weight of 746.78 g/mol, XLogP of 3.15, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal) is sourced from PubChem (CID 162752067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).