3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide

C32H42N6O5S — CID 24956173

About 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide

3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide (PubChem CID 24956173) has the molecular formula C32H42N6O5S and a molecular weight of 622.79 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide
• PubChem CID: 24956173
• Molecular Formula: C32H42N6O5S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.29
• IUPAC Name: 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(Cc2cccc(CN)c2)NC(=O)C(COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C32H42N6O5S/c1-32(2,3)43-20-28(38-44(41,42)21-23-8-5-4-6-9-23)31(40)37-27(17-24-10-7-11-25(16-24)18-33)30(39)36-19-22-12-14-26(15-13-22)29(34)35/h4-16,27-28,38H,17-21,33H2,1-3H3,(H3,34,35)(H,36,39)(H,37,40)
• InChIKey: GNADUYFWNQJGNM-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 189.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
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 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide?

The IUPAC name of 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide (CID 24956173) is 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide.

What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide?

The canonical SMILES for 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide is [H]/N=C(\N)c1ccc(CNC(=O)C(Cc2cccc(CN)c2)NC(=O)C(COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide?

The InChIKey is GNADUYFWNQJGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5S/c1-32(2,3)43-20-28(38-44(41,42)21-23-8-5-4-6-9-23)31(40)37-27(17-24-10-7-11-25(16-24)18-33)30(39)36-19-22-12-14-26(15-13-22)29(34)35/h4-16,27-28,38H,17-21,33H2,1-3H3,(H3,34,35)(H,36,39)(H,37,40).

What are the key properties of 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide?

3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide has a molecular weight of 622.79 g/mol, XLogP of 2.08, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide is sourced from PubChem (CID 24956173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).