2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid

C30H36N4O8S — CID 173269677

About 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid

2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid (PubChem CID 173269677) has the molecular formula C30H36N4O8S and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid
• PubChem CID: 173269677
• Molecular Formula: C30H36N4O8S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.[H]/N=C(\NC(=O)OCC)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C29H32N4O5.CH4O3S/c1-4-38-29(37)33-26(30)19-9-12-22(13-10-19)31-17-21-7-5-6-8-23(21)24-14-11-20(15-25(24)28(35)36)27(34)32-16-18(2)3;1-5(2,3)4/h5-15,18,31H,4,16-17H2,1-3H3,(H,32,34)(H,35,36)(H2,30,33,37);1H3,(H,2,3,4)
• InChIKey: PSQJPVCCTGQMRY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 194.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid?

The IUPAC name of 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid (CID 173269677) is 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid.

What is the SMILES notation for 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid?

The canonical SMILES for 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid is CS(=O)(=O)O.[H]/N=C(\NC(=O)OCC)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid?

The InChIKey is PSQJPVCCTGQMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5.CH4O3S/c1-4-38-29(37)33-26(30)19-9-12-22(13-10-19)31-17-21-7-5-6-8-23(21)24-14-11-20(15-25(24)28(35)36)27(34)32-16-18(2)3;1-5(2,3)4/h5-15,18,31H,4,16-17H2,1-3H3,(H,32,34)(H,35,36)(H2,30,33,37);1H3,(H,2,3,4).

What are the key properties of 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid?

2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid has a molecular weight of 612.71 g/mol, XLogP of 4.63, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid is sourced from PubChem (CID 173269677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).