4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C29H33F3N4O7 — CID 139942344

About 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 139942344) has the molecular formula C29H33F3N4O7 and a molecular weight of 606.60 g/mol. Its IUPAC name is 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
• PubChem CID: 139942344
• Molecular Formula: C29H33F3N4O7
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.23
• IUPAC Name: 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(C=C(C)CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H33F3N4O7/c1-17(12-19-13-18(28(33)34)2-4-23(19)37)15-36(25(38)6-7-26(39)40)20-3-5-24(22(14-20)29(30,31)32)43-21-8-10-35(11-9-21)16-27(41)42/h2-5,12-14,21,37H,6-11,15-16H2,1H3,(H3,33,34)(H,39,40)(H,41,42)
• InChIKey: QRPCPHPGJSLDLY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 177.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 139942344) is 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(O)c(C=C(C)CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?

The InChIKey is QRPCPHPGJSLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O7/c1-17(12-19-13-18(28(33)34)2-4-23(19)37)15-36(25(38)6-7-26(39)40)20-3-5-24(22(14-20)29(30,31)32)43-21-8-10-35(11-9-21)16-27(41)42/h2-5,12-14,21,37H,6-11,15-16H2,1H3,(H3,33,34)(H,39,40)(H,41,42).

What are the key properties of 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?

4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 606.60 g/mol, XLogP of 3.92, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 139942344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).