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

C42H48F3N5O8 — CID 66588235

IUPAC3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H48F3N5O8/c1-4-50(5-2)34-12-13-36(35(27-34)37-26-31(14-16-46-37)39(53)47-28-29-8-6-11-33(24-29)42(43,44)45)48-40(54)30-9-7-10-32(25-30)41(55)49(3)17-19-57-21-23-58-22-20-56-18-15-38(51)52/h6-14,16,24-27H,4-5,15,17-23,28H2,1-3H3,(H,47,53)(H,48,54)(H,51,52)
InChIKeyZCWGLEUNAQUWEI-UHFFFAOYSA-N
MW807.87 g/mol
LogP6.39
Rot. Bonds22

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

3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66588235) has the molecular formula C42H48F3N5O8 and a molecular weight of 807.87 g/mol. Its IUPAC name is 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66588235
Molecular FormulaC42H48F3N5O8
Molecular Weight807.87 g/mol
Exact Mass807.35
IUPAC Name3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H48F3N5O8/c1-4-50(5-2)34-12-13-36(35(27-34)37-26-31(14-16-46-37)39(53)47-28-29-8-6-11-33(24-29)42(43,44)45)48-40(54)30-9-7-10-32(25-30)41(55)49(3)17-19-57-21-23-58-22-20-56-18-15-38(51)52/h6-14,16,24-27H,4-5,15,17-23,28H2,1-3H3,(H,47,53)(H,48,54)(H,51,52)
InChIKeyZCWGLEUNAQUWEI-UHFFFAOYSA-N
XLogP6.39
TPSA159.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.87
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66588235) is 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is ZCWGLEUNAQUWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N5O8/c1-4-50(5-2)34-12-13-36(35(27-34)37-26-31(14-16-46-37)39(53)47-28-29-8-6-11-33(24-29)42(43,44)45)48-40(54)30-9-7-10-32(25-30)41(55)49(3)17-19-57-21-23-58-22-20-56-18-15-38(51)52/h6-14,16,24-27H,4-5,15,17-23,28H2,1-3H3,(H,47,53)(H,48,54)(H,51,52).
What are the key properties of 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 807.87 g/mol, XLogP of 6.39, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66588235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).