(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid

C30H28Cl3FN2O4 — CID 71097203

IUPAC(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCCOc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(=O)O
InChIInChI=1S/C30H28Cl3FN2O4/c1-17(2)13-26(30(38)39)35-11-4-12-40-19-15-22(20-8-7-18(34)14-25(20)33)21-9-10-28(37)36(27(21)16-19)29-23(31)5-3-6-24(29)32/h3,5-10,14-17,26,35H,4,11-13H2,1-2H3,(H,38,39)/t26-/m0/s1
InChIKeyGEYMVKUVAJKKBW-SANMLTNESA-N
MW605.92 g/mol
LogP7.61
Rot. Bonds11

About (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid

(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid (PubChem CID 71097203) has the molecular formula C30H28Cl3FN2O4 and a molecular weight of 605.92 g/mol. Its IUPAC name is (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid
PubChem CID71097203
Molecular FormulaC30H28Cl3FN2O4
Molecular Weight605.92 g/mol
Exact Mass604.11
IUPAC Name(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCCOc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(=O)O
InChIInChI=1S/C30H28Cl3FN2O4/c1-17(2)13-26(30(38)39)35-11-4-12-40-19-15-22(20-8-7-18(34)14-25(20)33)21-9-10-28(37)36(27(21)16-19)29-23(31)5-3-6-24(29)32/h3,5-10,14-17,26,35H,4,11-13H2,1-2H3,(H,38,39)/t26-/m0/s1
InChIKeyGEYMVKUVAJKKBW-SANMLTNESA-N
XLogP7.61
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid (CID 71097203) is (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCCCOc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid?
The InChIKey is GEYMVKUVAJKKBW-SANMLTNESA-N. The full InChI is InChI=1S/C30H28Cl3FN2O4/c1-17(2)13-26(30(38)39)35-11-4-12-40-19-15-22(20-8-7-18(34)14-25(20)33)21-9-10-28(37)36(27(21)16-19)29-23(31)5-3-6-24(29)32/h3,5-10,14-17,26,35H,4,11-13H2,1-2H3,(H,38,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid?
(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid has a molecular weight of 605.92 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid is sourced from PubChem (CID 71097203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).