(3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H18Cl2F4N2O6 — CID 87064450

IUPAC(3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-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)n1ccc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C24H18Cl2F4N2O6/c1-2-17(32-4-3-10-5-12(25)13(26)6-11(10)24(32)37)23(36)31-16(8-19(34)35)18(33)9-38-22-20(29)14(27)7-15(28)21(22)30/h3-7,16-17H,2,8-9H2,1H3,(H,31,36)(H,34,35)/t16-,17?/m0/s1
InChIKeyWLCNMMFOAHFKHO-BHWOMJMDSA-N
MW577.31 g/mol
LogP4.42
Rot. Bonds10

About (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 87064450) has the molecular formula C24H18Cl2F4N2O6 and a molecular weight of 577.31 g/mol. Its IUPAC name is (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID87064450
Molecular FormulaC24H18Cl2F4N2O6
Molecular Weight577.31 g/mol
Exact Mass576.05
IUPAC Name(3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-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)n1ccc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C24H18Cl2F4N2O6/c1-2-17(32-4-3-10-5-12(25)13(26)6-11(10)24(32)37)23(36)31-16(8-19(34)35)18(33)9-38-22-20(29)14(27)7-15(28)21(22)30/h3-7,16-17H,2,8-9H2,1H3,(H,31,36)(H,34,35)/t16-,17?/m0/s1
InChIKeyWLCNMMFOAHFKHO-BHWOMJMDSA-N
XLogP4.42
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.31
LogP ≤ 54.42
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)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 87064450) is (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-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)n1ccc2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is WLCNMMFOAHFKHO-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O6/c1-2-17(32-4-3-10-5-12(25)13(26)6-11(10)24(32)37)23(36)31-16(8-19(34)35)18(33)9-38-22-20(29)14(27)7-15(28)21(22)30/h3-7,16-17H,2,8-9H2,1H3,(H,31,36)(H,34,35)/t16-,17?/m0/s1.
What are the key properties of (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 577.31 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(6,7-dichloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 87064450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).