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

C45H55F3N4O9 — CID 66588262

IUPAC3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C45H55F3N4O9/c1-3-52(4-2)38-13-14-40(39(31-38)41-30-36(15-17-49-41)43(55)50-32-34-9-6-12-37(29-34)45(46,47)48)51-44(56)35-11-5-8-33(28-35)10-7-18-57-20-22-59-24-26-61-27-25-60-23-21-58-19-16-42(53)54/h5-6,8-9,11-15,17,28-31H,3-4,7,10,16,18-27,32H2,1-2H3,(H,50,55)(H,51,56)(H,53,54)
InChIKeyWIOPGVQUXFMNQP-UHFFFAOYSA-N
MW852.95 g/mol
LogP7.29
Rot. Bonds28

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

3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66588262) has the molecular formula C45H55F3N4O9 and a molecular weight of 852.95 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66588262
Molecular FormulaC45H55F3N4O9
Molecular Weight852.95 g/mol
Exact Mass852.39
IUPAC Name3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C45H55F3N4O9/c1-3-52(4-2)38-13-14-40(39(31-38)41-30-36(15-17-49-41)43(55)50-32-34-9-6-12-37(29-34)45(46,47)48)51-44(56)35-11-5-8-33(28-35)10-7-18-57-20-22-59-24-26-61-27-25-60-23-21-58-19-16-42(53)54/h5-6,8-9,11-15,17,28-31H,3-4,7,10,16,18-27,32H2,1-2H3,(H,50,55)(H,51,56)(H,53,54)
InChIKeyWIOPGVQUXFMNQP-UHFFFAOYSA-N
XLogP7.29
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.95
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]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-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66588262) is 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCCC(=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-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WIOPGVQUXFMNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N4O9/c1-3-52(4-2)38-13-14-40(39(31-38)41-30-36(15-17-49-41)43(55)50-32-34-9-6-12-37(29-34)45(46,47)48)51-44(56)35-11-5-8-33(28-35)10-7-18-57-20-22-59-24-26-61-27-25-60-23-21-58-19-16-42(53)54/h5-6,8-9,11-15,17,28-31H,3-4,7,10,16,18-27,32H2,1-2H3,(H,50,55)(H,51,56)(H,53,54).
What are the key properties of 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 852.95 g/mol, XLogP of 7.29, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66588262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).