N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide

C34H41N7O6S — CID 23598182

About N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide

N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide (PubChem CID 23598182) has the molecular formula C34H41N7O6S and a molecular weight of 675.81 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
• PubChem CID: 23598182
• Molecular Formula: C34H41N7O6S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.28
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)NS(=O)(=O)CCC)cc1
• InChI: InChI=1S/C34H41N7O6S/c1-2-16-48(45,46)41-30(17-25-20-38-28-13-12-26(18-27(25)28)47-21-23-6-4-3-5-7-23)34(44)40-29(14-15-31(35)42)33(43)39-19-22-8-10-24(11-9-22)32(36)37/h3-13,18,20,29-30,38,41H,2,14-17,19,21H2,1H3,(H2,35,42)(H3,36,37)(H,39,43)(H,40,44)
• InChIKey: UYEZCOAIHTZSHC-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 222.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
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 N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide (CID 23598182) is N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)NS(=O)(=O)CCC)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

The InChIKey is UYEZCOAIHTZSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O6S/c1-2-16-48(45,46)41-30(17-25-20-38-28-13-12-26(18-27(25)28)47-21-23-6-4-3-5-7-23)34(44)40-29(14-15-31(35)42)33(43)39-19-22-8-10-24(11-9-22)32(36)37/h3-13,18,20,29-30,38,41H,2,14-17,19,21H2,1H3,(H2,35,42)(H3,36,37)(H,39,43)(H,40,44).

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide has a molecular weight of 675.81 g/mol, XLogP of 2.34, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide is sourced from PubChem (CID 23598182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).