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

C30H41N7O7S — CID 23598154

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

N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide (PubChem CID 23598154) has the molecular formula C30H41N7O7S and a molecular weight of 643.77 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide
• PubChem CID: 23598154
• Molecular Formula: C30H41N7O7S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.28
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccc(OCCCCO)cc23)NS(=O)(=O)CC)cc1
• InChI: InChI=1S/C30H41N7O7S/c1-2-45(42,43)37-26(15-21-18-34-24-10-9-22(16-23(21)24)44-14-4-3-13-38)30(41)36-25(11-12-27(31)39)29(40)35-17-19-5-7-20(8-6-19)28(32)33/h5-10,16,18,25-26,34,37-38H,2-4,11-15,17H2,1H3,(H2,31,39)(H3,32,33)(H,35,40)(H,36,41)
• InChIKey: XGDDCKSPIFIJAC-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 242.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide (CID 23598154) is N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide.

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

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

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

The InChIKey is XGDDCKSPIFIJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O7S/c1-2-45(42,43)37-26(15-21-18-34-24-10-9-22(16-23(21)24)44-14-4-3-13-38)30(41)36-25(11-12-27(31)39)29(40)35-17-19-5-7-20(8-6-19)28(32)33/h5-10,16,18,25-26,34,37-38H,2-4,11-15,17H2,1H3,(H2,31,39)(H3,32,33)(H,35,40)(H,36,41).

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

N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide has a molecular weight of 643.77 g/mol, XLogP of 0.52, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[[2-(ethylsulfonylamino)-3-[5-(4-hydroxybutoxy)-1H-indol-3-yl]propanoyl]amino]pentanediamide is sourced from PubChem (CID 23598154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).