3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C27H23F4N3O7 — CID 72759280

IUPAC3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C27H23F4N3O7/c1-2-19(34-10-6-9-17(27(34)40)32-25(38)14-7-4-3-5-8-14)26(39)33-18(12-21(36)37)20(35)13-41-24-22(30)15(28)11-16(29)23(24)31/h3-11,18-19H,2,12-13H2,1H3,(H,32,38)(H,33,39)(H,36,37)
InChIKeyWCOVPAZDXWOPHL-UHFFFAOYSA-N
MW577.49 g/mol
LogP3.22
Rot. Bonds12

About 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 72759280) has the molecular formula C27H23F4N3O7 and a molecular weight of 577.49 g/mol. Its IUPAC name is 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID72759280
Molecular FormulaC27H23F4N3O7
Molecular Weight577.49 g/mol
Exact Mass577.15
IUPAC Name3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccccc2)c1=O
InChIInChI=1S/C27H23F4N3O7/c1-2-19(34-10-6-9-17(27(34)40)32-25(38)14-7-4-3-5-8-14)26(39)33-18(12-21(36)37)20(35)13-41-24-22(30)15(28)11-16(29)23(24)31/h3-11,18-19H,2,12-13H2,1H3,(H,32,38)(H,33,39)(H,36,37)
InChIKeyWCOVPAZDXWOPHL-UHFFFAOYSA-N
XLogP3.22
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 72759280) is 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is WCOVPAZDXWOPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O7/c1-2-19(34-10-6-9-17(27(34)40)32-25(38)14-7-4-3-5-8-14)26(39)33-18(12-21(36)37)20(35)13-41-24-22(30)15(28)11-16(29)23(24)31/h3-11,18-19H,2,12-13H2,1H3,(H,32,38)(H,33,39)(H,36,37).
What are the key properties of 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 577.49 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 72759280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).