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

C31H21Cl4N3O6 — CID 166801922

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

6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 166801922) has the molecular formula C31H21Cl4N3O6 and a molecular weight of 673.34 g/mol. Its IUPAC name is 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 166801922
• Molecular Formula: C31H21Cl4N3O6
• Molecular Weight: 673.34 g/mol
• Exact Mass: 671.02
• IUPAC Name: 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: C[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H21Cl4N3O6/c1-15(36-30(41)27-9-8-26(44-27)19-5-3-17(32)11-23(19)34)29(40)37-18-4-7-25-20(12-18)28(39)21(31(42)43)14-38(25)13-16-2-6-22(33)24(35)10-16/h2-12,14-15H,13H2,1H3,(H,36,41)(H,37,40)(H,42,43)/t15-/m0/s1
• InChIKey: ROZQKMIFPPNQCT-HNNXBMFYSA-N
• XLogP: 7.38
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.34
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 166801922) is 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is C[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ROZQKMIFPPNQCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C31H21Cl4N3O6/c1-15(36-30(41)27-9-8-26(44-27)19-5-3-17(32)11-23(19)34)29(40)37-18-4-7-25-20(12-18)28(39)21(31(42)43)14-38(25)13-16-2-6-22(33)24(35)10-16/h2-12,14-15H,13H2,1H3,(H,36,41)(H,37,40)(H,42,43)/t15-/m0/s1.

What are the key properties of 6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?

6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 673.34 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-[(3,4-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166801922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).