6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid

C29H38N6O8S — CID 118896551

About 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid

6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid (PubChem CID 118896551) has the molecular formula C29H38N6O8S and a molecular weight of 630.72 g/mol. Its IUPAC name is 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid.

Molecular Properties

• Compound Name: 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid
• PubChem CID: 118896551
• Molecular Formula: C29H38N6O8S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.25
• IUPAC Name: 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid
• SMILES: CCCOc1cc(OCCCCCCNC(=O)O)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C29H38N6O8S/c1-5-11-41-20-13-21(42-12-9-7-6-8-10-30-28(36)37)15-22(14-20)43-26-17-25-24(34(3)29(38)35(25)4)16-23(26)32-44(39,40)27-18-33(2)19-31-27/h13-19,30,32H,5-12H2,1-4H3,(H,36,37)
• InChIKey: NSQQNXYYOFHDDY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 167.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid?

The IUPAC name of 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid (CID 118896551) is 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid.

What is the SMILES notation for 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid?

The canonical SMILES for 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid is CCCOc1cc(OCCCCCCNC(=O)O)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1.

What is the InChIKey of 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid?

The InChIKey is NSQQNXYYOFHDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O8S/c1-5-11-41-20-13-21(42-12-9-7-6-8-10-30-28(36)37)15-22(14-20)43-26-17-25-24(34(3)29(38)35(25)4)16-23(26)32-44(39,40)27-18-33(2)19-31-27/h13-19,30,32H,5-12H2,1-4H3,(H,36,37).

What are the key properties of 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid?

6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid has a molecular weight of 630.72 g/mol, XLogP of 4.20, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid is sourced from PubChem (CID 118896551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).