2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C36H34N4O6 — CID 10282579

About 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 10282579) has the molecular formula C36H34N4O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
• PubChem CID: 10282579
• Molecular Formula: C36H34N4O6
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.25
• IUPAC Name: 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
• SMILES: C=Cc1ccc(-c2ccc(-c3ccc(C(=O)NCC(C)C)cc3C(=O)O)c(C(=O)Nc3ccc(/C(N)=N\C(=O)OC)cc3)c2)cc1
• InChI: InChI=1S/C36H34N4O6/c1-5-22-6-8-23(9-7-22)25-12-16-28(29-17-13-26(19-31(29)35(43)44)33(41)38-20-21(2)3)30(18-25)34(42)39-27-14-10-24(11-15-27)32(37)40-36(45)46-4/h5-19,21H,1,20H2,2-4H3,(H,38,41)(H,39,42)(H,43,44)(H2,37,40,45)
• InChIKey: NBLQLISVKOOHDT-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 160.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The IUPAC name of 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 10282579) is 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

What is the SMILES notation for 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The canonical SMILES for 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is C=Cc1ccc(-c2ccc(-c3ccc(C(=O)NCC(C)C)cc3C(=O)O)c(C(=O)Nc3ccc(/C(N)=N\C(=O)OC)cc3)c2)cc1.

What is the InChIKey of 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

The InChIKey is NBLQLISVKOOHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6/c1-5-22-6-8-23(9-7-22)25-12-16-28(29-17-13-26(19-31(29)35(43)44)33(41)38-20-21(2)3)30(18-25)34(42)39-27-14-10-24(11-15-27)32(37)40-36(45)46-4/h5-19,21H,1,20H2,2-4H3,(H,38,41)(H,39,42)(H,43,44)(H2,37,40,45).

What are the key properties of 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?

2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 618.69 g/mol, XLogP of 6.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 10282579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).