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

C43H50F3N5O7 — CID 66588139

IUPAC3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOCCOCCOCCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C43H50F3N5O7/c1-50(18-20-57-22-24-58-23-21-56-19-14-40(52)53)30-32-8-5-9-33(25-32)42(55)49-38-12-11-36(51-16-3-2-4-17-51)28-37(38)39-27-34(13-15-47-39)41(54)48-29-31-7-6-10-35(26-31)43(44,45)46/h5-13,15,25-28H,2-4,14,16-24,29-30H2,1H3,(H,48,54)(H,49,55)(H,52,53)
InChIKeyOPCAQZDUOFFKJK-UHFFFAOYSA-N
MW805.89 g/mol
LogP6.90
Rot. Bonds21

About 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66588139) has the molecular formula C43H50F3N5O7 and a molecular weight of 805.89 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]phenyl]methyl]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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66588139
Molecular FormulaC43H50F3N5O7
Molecular Weight805.89 g/mol
Exact Mass805.37
IUPAC Name3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOCCOCCOCCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C43H50F3N5O7/c1-50(18-20-57-22-24-58-23-21-56-19-14-40(52)53)30-32-8-5-9-33(25-32)42(55)49-38-12-11-36(51-16-3-2-4-17-51)28-37(38)39-27-34(13-15-47-39)41(54)48-29-31-7-6-10-35(26-31)43(44,45)46/h5-13,15,25-28H,2-4,14,16-24,29-30H2,1H3,(H,48,54)(H,49,55)(H,52,53)
InChIKeyOPCAQZDUOFFKJK-UHFFFAOYSA-N
XLogP6.90
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.89
LogP ≤ 56.90
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]phenyl]methyl]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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66588139) is 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]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]phenyl]methyl]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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CN(CCOCCOCCOCCC(=O)O)Cc1cccc(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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is OPCAQZDUOFFKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N5O7/c1-50(18-20-57-22-24-58-23-21-56-19-14-40(52)53)30-32-8-5-9-33(25-32)42(55)49-38-12-11-36(51-16-3-2-4-17-51)28-37(38)39-27-34(13-15-47-39)41(54)48-29-31-7-6-10-35(26-31)43(44,45)46/h5-13,15,25-28H,2-4,14,16-24,29-30H2,1H3,(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]phenyl]methyl]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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 805.89 g/mol, XLogP of 6.90, 21 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]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66588139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).