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

C47H59F3N4O10 — CID 66588116

IUPAC3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C47H59F3N4O10/c1-3-54(4-2)40-13-14-42(41(33-40)43-32-38(15-17-51-43)45(57)52-34-36-9-6-12-39(31-36)47(48,49)50)53-46(58)37-11-5-8-35(30-37)10-7-18-59-20-22-61-24-26-63-28-29-64-27-25-62-23-21-60-19-16-44(55)56/h5-6,8-9,11-15,17,30-33H,3-4,7,10,16,18-29,34H2,1-2H3,(H,52,57)(H,53,58)(H,55,56)
InChIKeyFKJHRJYRMCXJLI-UHFFFAOYSA-N
MW897.00 g/mol
LogP7.30
Rot. Bonds31

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

3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66588116) has the molecular formula C47H59F3N4O10 and a molecular weight of 897.00 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66588116
Molecular FormulaC47H59F3N4O10
Molecular Weight897.00 g/mol
Exact Mass896.42
IUPAC Name3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C47H59F3N4O10/c1-3-54(4-2)40-13-14-42(41(33-40)43-32-38(15-17-51-43)45(57)52-34-36-9-6-12-39(31-36)47(48,49)50)53-46(58)37-11-5-8-35(30-37)10-7-18-59-20-22-61-24-26-63-28-29-64-27-25-62-23-21-60-19-16-44(55)56/h5-6,8-9,11-15,17,30-33H,3-4,7,10,16,18-29,34H2,1-2H3,(H,52,57)(H,53,58)(H,55,56)
InChIKeyFKJHRJYRMCXJLI-UHFFFAOYSA-N
XLogP7.30
TPSA167.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66588116) is 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is FKJHRJYRMCXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F3N4O10/c1-3-54(4-2)40-13-14-42(41(33-40)43-32-38(15-17-51-43)45(57)52-34-36-9-6-12-39(31-36)47(48,49)50)53-46(58)37-11-5-8-35(30-37)10-7-18-59-20-22-61-24-26-63-28-29-64-27-25-62-23-21-60-19-16-44(55)56/h5-6,8-9,11-15,17,30-33H,3-4,7,10,16,18-29,34H2,1-2H3,(H,52,57)(H,53,58)(H,55,56).
What are the key properties of 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 897.00 g/mol, XLogP of 7.30, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66588116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).