methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate

C32H37N5O4 — CID 22626428

About methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate

methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate (PubChem CID 22626428) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate
• PubChem CID: 22626428
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NC(CN3CCCC3)C(C)C)cc2C(=O)OC)cc1
• InChI: InChI=1S/C32H37N5O4/c1-20(2)28(19-37-16-6-7-17-37)36-30(38)22-12-15-25(27(18-22)32(40)41-3)24-8-4-5-9-26(24)31(39)35-23-13-10-21(11-14-23)29(33)34/h4-5,8-15,18,20,28H,6-7,16-17,19H2,1-3H3,(H3,33,34)(H,35,39)(H,36,38)
• InChIKey: PJLXXBXKCLMQKH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate?

The IUPAC name of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate (CID 22626428) is methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate.

What is the SMILES notation for methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate?

The canonical SMILES for methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NC(CN3CCCC3)C(C)C)cc2C(=O)OC)cc1.

What is the InChIKey of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate?

The InChIKey is PJLXXBXKCLMQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-20(2)28(19-37-16-6-7-17-37)36-30(38)22-12-15-25(27(18-22)32(40)41-3)24-8-4-5-9-26(24)31(39)35-23-13-10-21(11-14-23)29(33)34/h4-5,8-15,18,20,28H,6-7,16-17,19H2,1-3H3,(H3,33,34)(H,35,39)(H,36,38).

What are the key properties of methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate?

methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate has a molecular weight of 555.68 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 22626428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).