ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate

C75H78F6N6O21S6 — CID 158074793

About ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate

ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate (PubChem CID 158074793) has the molecular formula C75H78F6N6O21S6 and a molecular weight of 1705.86 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate
• PubChem CID: 158074793
• Molecular Formula: C75H78F6N6O21S6
• Molecular Weight: 1705.86 g/mol
• Exact Mass: 1704.34
• IUPAC Name: ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate
• SMILES: CCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O)NC(C)=O.CCOC(=O)[C@@H](CSC(=O)[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O)NC(C)=O.CCOC(=O)[C@H](CSC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O)NC(C)=O
• InChI: InChI=1S/3C25H26F2N2O7S2/c3*1-4-36-23(33)20(28-13(2)30)11-38-25(35)21(29-14(3)31)12-37-24(34)18-9-15(5-8-22(18)32)17-7-6-16(26)10-19(17)27/h3*5-10,20-21,32H,4,11-12H2,1-3H3,(H,28,30)(H,29,31)/t2*20-,21-;/m10./s1
• InChIKey: FMFXAXBJDMMGMN-OOVLJGGJSA-N
• XLogP: 9.13
• TPSA: 416.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.86
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate?

The IUPAC name of ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate (CID 158074793) is ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate.

What is the SMILES notation for ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate?

The canonical SMILES for ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate is CCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O)NC(C)=O.CCOC(=O)[C@@H](CSC(=O)[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O)NC(C)=O.CCOC(=O)[C@H](CSC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O)NC(C)=O.

What is the InChIKey of ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate?

The InChIKey is FMFXAXBJDMMGMN-OOVLJGGJSA-N. The full InChI is InChI=1S/3C25H26F2N2O7S2/c3*1-4-36-23(33)20(28-13(2)30)11-38-25(35)21(29-14(3)31)12-37-24(34)18-9-15(5-8-22(18)32)17-7-6-16(26)10-19(17)27/h3*5-10,20-21,32H,4,11-12H2,1-3H3,(H,28,30)(H,29,31)/t2*20-,21-;/m10./s1.

What are the key properties of ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate?

ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate has a molecular weight of 1705.86 g/mol, XLogP of 9.13, 33 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate is sourced from PubChem (CID 158074793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).