5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid

C30H28F2N2O4 — CID 90095663

IUPAC5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C30H28F2N2O4/c1-19(21-8-13-25(32)14-9-21)33-29(37)22-10-15-27-23(16-22)17-26(4-2-3-5-28(35)36)34(30(27)38)18-20-6-11-24(31)12-7-20/h6-17,19H,2-5,18H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1
InChIKeyHUEONONVVDTHFC-LJQANCHMSA-N
MW518.56 g/mol
LogP5.62
Rot. Bonds10

About 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid

5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90095663) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
PubChem CID90095663
Molecular FormulaC30H28F2N2O4
Molecular Weight518.56 g/mol
Exact Mass518.20
IUPAC Name5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIInChI=1S/C30H28F2N2O4/c1-19(21-8-13-25(32)14-9-21)33-29(37)22-10-15-27-23(16-22)17-26(4-2-3-5-28(35)36)34(30(27)38)18-20-6-11-24(31)12-7-20/h6-17,19H,2-5,18H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1
InChIKeyHUEONONVVDTHFC-LJQANCHMSA-N
XLogP5.62
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90095663) is 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid is C[C@@H](NC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1.
What is the InChIKey of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
The InChIKey is HUEONONVVDTHFC-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-19(21-8-13-25(32)14-9-21)33-29(37)22-10-15-27-23(16-22)17-26(4-2-3-5-28(35)36)34(30(27)38)18-20-6-11-24(31)12-7-20/h6-17,19H,2-5,18H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid?
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 518.56 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).