2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid

C31H32F2O9S3 — CID 157205860

About 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid

2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid (PubChem CID 157205860) has the molecular formula C31H32F2O9S3 and a molecular weight of 682.79 g/mol. Its IUPAC name is 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid
• PubChem CID: 157205860
• Molecular Formula: C31H32F2O9S3
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.12
• IUPAC Name: 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid
• SMILES: CC(=O)CC(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CSC(=O)C(CS)CC(C)=O)CC(C)=O)C(=O)O
• InChI: InChI=1S/C31H32F2O9S3/c1-16(34)8-20(13-43)30(40)44-15-22(10-18(3)36)29(39)42-27-7-4-19(24-6-5-23(32)12-26(24)33)11-25(27)31(41)45-14-21(28(37)38)9-17(2)35/h4-7,11-12,20-22,43H,8-10,13-15H2,1-3H3,(H,37,38)
• InChIKey: IVGLSKWKIMHPQM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 148.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid?

The IUPAC name of 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid (CID 157205860) is 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid.

What is the SMILES notation for 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid?

The canonical SMILES for 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid is CC(=O)CC(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CSC(=O)C(CS)CC(C)=O)CC(C)=O)C(=O)O.

What is the InChIKey of 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid?

The InChIKey is IVGLSKWKIMHPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O9S3/c1-16(34)8-20(13-43)30(40)44-15-22(10-18(3)36)29(39)42-27-7-4-19(24-6-5-23(32)12-26(24)33)11-25(27)31(41)45-14-21(28(37)38)9-17(2)35/h4-7,11-12,20-22,43H,8-10,13-15H2,1-3H3,(H,37,38).

What are the key properties of 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid?

2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid has a molecular weight of 682.79 g/mol, XLogP of 5.47, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid is sourced from PubChem (CID 157205860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).