3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid

C51H60F3N5O10S — CID 87061096

About 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid

3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid (PubChem CID 87061096) has the molecular formula C51H60F3N5O10S and a molecular weight of 992.13 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid
• PubChem CID: 87061096
• Molecular Formula: C51H60F3N5O10S
• Molecular Weight: 992.13 g/mol
• Exact Mass: 991.40
• IUPAC Name: 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(CCC(=O)O)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C51H60F3N5O10S/c1-3-59(4-2)43-16-19-46(45(35-43)47-34-41(21-22-55-47)49(62)56-36-39-9-6-12-42(33-39)51(52,53)54)58-50(63)40-11-5-8-38(32-40)10-7-24-66-26-28-68-30-31-69-29-27-67-25-23-57-70(64,65)44-17-13-37(14-18-44)15-20-48(60)61/h5-6,8-9,11-14,16-19,21-22,32-35,57H,3-4,7,10,15,20,23-31,36H2,1-2H3,(H,56,62)(H,58,63)(H,60,61)
• InChIKey: DNSLXBDIXCKZAX-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.13
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
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 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid (CID 87061096) is 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(CCC(=O)O)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid?

The InChIKey is DNSLXBDIXCKZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F3N5O10S/c1-3-59(4-2)43-16-19-46(45(35-43)47-34-41(21-22-55-47)49(62)56-36-39-9-6-12-42(33-39)51(52,53)54)58-50(63)40-11-5-8-38(32-40)10-7-24-66-26-28-68-30-31-69-29-27-67-25-23-57-70(64,65)44-17-13-37(14-18-44)15-20-48(60)61/h5-6,8-9,11-14,16-19,21-22,32-35,57H,3-4,7,10,15,20,23-31,36H2,1-2H3,(H,56,62)(H,58,63)(H,60,61).

What are the key properties of 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid?

3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid has a molecular weight of 992.13 g/mol, XLogP of 7.79, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 87061096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).