(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H20F4N2O6 — CID 87064395

IUPAC(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccccc2c1=O
InChIInChI=1S/C24H20F4N2O6/c1-2-17(30-8-7-12-5-3-4-6-13(12)24(30)35)23(34)29-16(10-19(32)33)18(31)11-36-22-20(27)14(25)9-15(26)21(22)28/h3-9,16-17H,2,10-11H2,1H3,(H,29,34)(H,32,33)/t16-,17?/m0/s1
InChIKeyFOLFSRNDQOLNTG-BHWOMJMDSA-N
MW508.42 g/mol
LogP3.12
Rot. Bonds10

About (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 87064395) has the molecular formula C24H20F4N2O6 and a molecular weight of 508.42 g/mol. Its IUPAC name is (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID87064395
Molecular FormulaC24H20F4N2O6
Molecular Weight508.42 g/mol
Exact Mass508.13
IUPAC Name(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccccc2c1=O
InChIInChI=1S/C24H20F4N2O6/c1-2-17(30-8-7-12-5-3-4-6-13(12)24(30)35)23(34)29-16(10-19(32)33)18(31)11-36-22-20(27)14(25)9-15(26)21(22)28/h3-9,16-17H,2,10-11H2,1H3,(H,29,34)(H,32,33)/t16-,17?/m0/s1
InChIKeyFOLFSRNDQOLNTG-BHWOMJMDSA-N
XLogP3.12
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 87064395) is (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccccc2c1=O.
What is the InChIKey of (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is FOLFSRNDQOLNTG-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H20F4N2O6/c1-2-17(30-8-7-12-5-3-4-6-13(12)24(30)35)23(34)29-16(10-19(32)33)18(31)11-36-22-20(27)14(25)9-15(26)21(22)28/h3-9,16-17H,2,10-11H2,1H3,(H,29,34)(H,32,33)/t16-,17?/m0/s1.
What are the key properties of (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 508.42 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 87064395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).