6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid

C23H26FN3O5S — CID 86599815

IUPAC6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C23H26FN3O5S/c24-17-6-8-18(9-7-17)32-20-10-5-16(13-26-20)14-27-15-19(12-21(27)28)33-23(31)25-11-3-1-2-4-22(29)30/h5-10,13,19H,1-4,11-12,14-15H2,(H,25,31)(H,29,30)/t19-/m1/s1
InChIKeyJEIVUFSJJRQLOR-LJQANCHMSA-N
MW475.54 g/mol
LogP4.20
Rot. Bonds11

About 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid

6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid (PubChem CID 86599815) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid
PubChem CID86599815
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C23H26FN3O5S/c24-17-6-8-18(9-7-17)32-20-10-5-16(13-26-20)14-27-15-19(12-21(27)28)33-23(31)25-11-3-1-2-4-22(29)30/h5-10,13,19H,1-4,11-12,14-15H2,(H,25,31)(H,29,30)/t19-/m1/s1
InChIKeyJEIVUFSJJRQLOR-LJQANCHMSA-N
XLogP4.20
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid?
The IUPAC name of 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid (CID 86599815) is 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid?
The canonical SMILES for 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid is O=C(O)CCCCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid?
The InChIKey is JEIVUFSJJRQLOR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c24-17-6-8-18(9-7-17)32-20-10-5-16(13-26-20)14-27-15-19(12-21(27)28)33-23(31)25-11-3-1-2-4-22(29)30/h5-10,13,19H,1-4,11-12,14-15H2,(H,25,31)(H,29,30)/t19-/m1/s1.
What are the key properties of 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid?
6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid has a molecular weight of 475.54 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid is sourced from PubChem (CID 86599815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).