3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C43H48F3N5O8 — CID 66588252

IUPAC3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOCCOCCOCCC(=O)O)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C43H48F3N5O8/c1-50(18-20-58-22-24-59-23-21-57-19-14-39(52)53)42(56)33-9-6-8-31(26-33)41(55)49-37-12-11-35(51-16-3-2-4-17-51)28-36(37)38-27-32(13-15-47-38)40(54)48-29-30-7-5-10-34(25-30)43(44,45)46/h5-13,15,25-28H,2-4,14,16-24,29H2,1H3,(H,48,54)(H,49,55)(H,52,53)
InChIKeyWVLGUOOOFCITKZ-UHFFFAOYSA-N
MW819.88 g/mol
LogP6.54
Rot. Bonds20

About 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66588252) has the molecular formula C43H48F3N5O8 and a molecular weight of 819.88 g/mol. Its IUPAC name is 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66588252
Molecular FormulaC43H48F3N5O8
Molecular Weight819.88 g/mol
Exact Mass819.35
IUPAC Name3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOCCOCCOCCC(=O)O)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C43H48F3N5O8/c1-50(18-20-58-22-24-59-23-21-57-19-14-39(52)53)42(56)33-9-6-8-31(26-33)41(55)49-37-12-11-35(51-16-3-2-4-17-51)28-36(37)38-27-32(13-15-47-38)40(54)48-29-30-7-5-10-34(25-30)43(44,45)46/h5-13,15,25-28H,2-4,14,16-24,29H2,1H3,(H,48,54)(H,49,55)(H,52,53)
InChIKeyWVLGUOOOFCITKZ-UHFFFAOYSA-N
XLogP6.54
TPSA159.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.88
LogP ≤ 56.54
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-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66588252) is 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CN(CCOCCOCCOCCC(=O)O)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WVLGUOOOFCITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N5O8/c1-50(18-20-58-22-24-59-23-21-57-19-14-39(52)53)42(56)33-9-6-8-31(26-33)41(55)49-37-12-11-35(51-16-3-2-4-17-51)28-36(37)38-27-32(13-15-47-38)40(54)48-29-30-7-5-10-34(25-30)43(44,45)46/h5-13,15,25-28H,2-4,14,16-24,29H2,1H3,(H,48,54)(H,49,55)(H,52,53).
What are the key properties of 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 819.88 g/mol, XLogP of 6.54, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66588252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).