methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

C33H35N5O4S — CID 142138526

About methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 142138526) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
• PubChem CID: 142138526
• Molecular Formula: C33H35N5O4S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.24
• IUPAC Name: methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
• SMILES: C/N=C(\N)c1ccc(NC(=O)c2cc(-c3cscc3CN)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OC)cc1
• InChI: InChI=1S/C33H35N5O4S/c1-19(2)16-37-31(39)22-8-12-26(28(14-22)33(41)42-4)25-11-7-21(29-18-43-17-23(29)15-34)13-27(25)32(40)38-24-9-5-20(6-10-24)30(35)36-3/h5-14,17-19H,15-16,34H2,1-4H3,(H2,35,36)(H,37,39)(H,38,40)
• InChIKey: FEZKUBWSZOFPOD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 148.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
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 methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

The IUPAC name of methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 142138526) is methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

What is the SMILES notation for methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

The canonical SMILES for methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is C/N=C(\N)c1ccc(NC(=O)c2cc(-c3cscc3CN)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OC)cc1.

What is the InChIKey of methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

The InChIKey is FEZKUBWSZOFPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-19(2)16-37-31(39)22-8-12-26(28(14-22)33(41)42-4)25-11-7-21(29-18-43-17-23(29)15-34)13-27(25)32(40)38-24-9-5-20(6-10-24)30(35)36-3/h5-14,17-19H,15-16,34H2,1-4H3,(H2,35,36)(H,37,39)(H,38,40).

What are the key properties of methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?

methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 597.74 g/mol, XLogP of 5.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 142138526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).