6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid

C24H17Cl2N3O6 — CID 166801955

IUPAC6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIInChI=1S/C24H17Cl2N3O6/c1-11(28-23(32)20-7-6-19(35-20)14-4-2-12(25)8-17(14)26)22(31)29-13-3-5-18-15(9-13)21(30)16(10-27-18)24(33)34/h2-11H,1H3,(H,27,30)(H,28,32)(H,29,31)(H,33,34)/t11-/m0/s1
InChIKeyFCWPHKWVPAKQLM-NSHDSACASA-N
MW514.32 g/mol
LogP4.55
Rot. Bonds6

About 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid

6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 166801955) has the molecular formula C24H17Cl2N3O6 and a molecular weight of 514.32 g/mol. Its IUPAC name is 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID166801955
Molecular FormulaC24H17Cl2N3O6
Molecular Weight514.32 g/mol
Exact Mass513.05
IUPAC Name6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIInChI=1S/C24H17Cl2N3O6/c1-11(28-23(32)20-7-6-19(35-20)14-4-2-12(25)8-17(14)26)22(31)29-13-3-5-18-15(9-13)21(30)16(10-27-18)24(33)34/h2-11H,1H3,(H,27,30)(H,28,32)(H,29,31)(H,33,34)/t11-/m0/s1
InChIKeyFCWPHKWVPAKQLM-NSHDSACASA-N
XLogP4.55
TPSA141.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid (CID 166801955) is 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid is C[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2[nH]cc(C(=O)O)c(=O)c2c1.
What is the InChIKey of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is FCWPHKWVPAKQLM-NSHDSACASA-N. The full InChI is InChI=1S/C24H17Cl2N3O6/c1-11(28-23(32)20-7-6-19(35-20)14-4-2-12(25)8-17(14)26)22(31)29-13-3-5-18-15(9-13)21(30)16(10-27-18)24(33)34/h2-11H,1H3,(H,27,30)(H,28,32)(H,29,31)(H,33,34)/t11-/m0/s1.
What are the key properties of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 514.32 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 166801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).