N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide

C37H53N5O6S2 — CID 23242802

About N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide

N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide (PubChem CID 23242802) has the molecular formula C37H53N5O6S2 and a molecular weight of 727.99 g/mol. Its IUPAC name is N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide.

Molecular Properties

• Compound Name: N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide
• PubChem CID: 23242802
• Molecular Formula: C37H53N5O6S2
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.34
• IUPAC Name: N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCCCNC=O)CCCN(CCCN(CCCCNC=O)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C37H53N5O6S2/c1-33-14-18-36(19-15-33)49(45,46)41(26-8-6-22-38-31-43)28-10-24-40(30-35-12-4-3-5-13-35)25-11-29-42(27-9-7-23-39-32-44)50(47,48)37-20-16-34(2)17-21-37/h3-5,12-21,31-32H,6-11,22-30H2,1-2H3,(H,38,43)(H,39,44)
• InChIKey: PMVRKZBTWWCGLN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.99
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide?

The IUPAC name of N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide (CID 23242802) is N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide.

What is the SMILES notation for N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide?

The canonical SMILES for N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide is Cc1ccc(S(=O)(=O)N(CCCCNC=O)CCCN(CCCN(CCCCNC=O)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.

What is the InChIKey of N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide?

The InChIKey is PMVRKZBTWWCGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O6S2/c1-33-14-18-36(19-15-33)49(45,46)41(26-8-6-22-38-31-43)28-10-24-40(30-35-12-4-3-5-13-35)25-11-29-42(27-9-7-23-39-32-44)50(47,48)37-20-16-34(2)17-21-37/h3-5,12-21,31-32H,6-11,22-30H2,1-2H3,(H,38,43)(H,39,44).

What are the key properties of N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide?

N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide has a molecular weight of 727.99 g/mol, XLogP of 4.32, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide is sourced from PubChem (CID 23242802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).