6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C32H22Cl4N2O6 — CID 159673675

IUPAC6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H22Cl4N2O6/c1-16(37-31(41)29-9-8-28(44-29)20-5-4-19(33)13-24(20)35)27(39)12-17-3-7-26-21(10-17)30(40)22(32(42)43)15-38(26)14-18-2-6-23(34)25(36)11-18/h2-11,13,15-16H,12,14H2,1H3,(H,37,41)(H,42,43)/t16-/m0/s1
InChIKeyMUHZYVUHSJZKCE-INIZCTEOSA-N
MW672.35 g/mol
LogP7.55
Rot. Bonds9

About 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 159673675) has the molecular formula C32H22Cl4N2O6 and a molecular weight of 672.35 g/mol. Its IUPAC name is 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID159673675
Molecular FormulaC32H22Cl4N2O6
Molecular Weight672.35 g/mol
Exact Mass670.02
IUPAC Name6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H22Cl4N2O6/c1-16(37-31(41)29-9-8-28(44-29)20-5-4-19(33)13-24(20)35)27(39)12-17-3-7-26-21(10-17)30(40)22(32(42)43)15-38(26)14-18-2-6-23(34)25(36)11-18/h2-11,13,15-16H,12,14H2,1H3,(H,37,41)(H,42,43)/t16-/m0/s1
InChIKeyMUHZYVUHSJZKCE-INIZCTEOSA-N
XLogP7.55
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.35
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 159673675) is 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is C[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MUHZYVUHSJZKCE-INIZCTEOSA-N. The full InChI is InChI=1S/C32H22Cl4N2O6/c1-16(37-31(41)29-9-8-28(44-29)20-5-4-19(33)13-24(20)35)27(39)12-17-3-7-26-21(10-17)30(40)22(32(42)43)15-38(26)14-18-2-6-23(34)25(36)11-18/h2-11,13,15-16H,12,14H2,1H3,(H,37,41)(H,42,43)/t16-/m0/s1.
What are the key properties of 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 672.35 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]-2-oxobutyl]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 159673675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).