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

C27H28F2N2O8S2 — CID 59487670

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

ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate (PubChem CID 59487670) has the molecular formula C27H28F2N2O8S2 and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
• PubChem CID: 59487670
• Molecular Formula: C27H28F2N2O8S2
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.13
• IUPAC Name: ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
• SMILES: CCOC(=O)[C@H](CSC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)NC(C)=O)NC(C)=O
• InChI: InChI=1S/C27H28F2N2O8S2/c1-5-38-25(35)22(30-14(2)32)12-41-27(37)23(31-15(3)33)13-40-26(36)20-10-17(6-9-24(20)39-16(4)34)19-8-7-18(28)11-21(19)29/h6-11,22-23H,5,12-13H2,1-4H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1
• InChIKey: IZXAVRLPRBZDMB-GOTSBHOMSA-N
• XLogP: 3.26
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate (CID 59487670) is ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate.

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

The canonical SMILES for ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)NC(C)=O)NC(C)=O.

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

The InChIKey is IZXAVRLPRBZDMB-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H28F2N2O8S2/c1-5-38-25(35)22(30-14(2)32)12-41-27(37)23(31-15(3)33)13-40-26(36)20-10-17(6-9-24(20)39-16(4)34)19-8-7-18(28)11-21(19)29/h6-11,22-23H,5,12-13H2,1-4H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1.

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

ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate has a molecular weight of 610.66 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate is sourced from PubChem (CID 59487670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).