[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate

C35H40F2N4O11S4 — CID 89132993

IUPAC[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
SMILESCCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)NC(C)=O
InChIInChI=1S/C35H40F2N4O11S4/c1-6-51-31(46)27(39-18(3)43)14-56-35(50)29(41-20(5)45)16-54-33(48)24-11-21(23-9-8-22(36)12-25(23)37)7-10-30(24)52-32(47)28(40-19(4)44)15-55-34(49)26(13-53)38-17(2)42/h7-12,26-29,53H,6,13-16H2,1-5H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)
InChIKeyGFDFMLFMRDYELQ-UHFFFAOYSA-N
MW858.99 g/mol
LogP2.44
Rot. Bonds19

About [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate

[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate (PubChem CID 89132993) has the molecular formula C35H40F2N4O11S4 and a molecular weight of 858.99 g/mol. Its IUPAC name is [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
PubChem CID89132993
Molecular FormulaC35H40F2N4O11S4
Molecular Weight858.99 g/mol
Exact Mass858.15
IUPAC Name[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
SMILESCCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)NC(C)=O
InChIInChI=1S/C35H40F2N4O11S4/c1-6-51-31(46)27(39-18(3)43)14-56-35(50)29(41-20(5)45)16-54-33(48)24-11-21(23-9-8-22(36)12-25(23)37)7-10-30(24)52-32(47)28(40-19(4)44)15-55-34(49)26(13-53)38-17(2)42/h7-12,26-29,53H,6,13-16H2,1-5H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)
InChIKeyGFDFMLFMRDYELQ-UHFFFAOYSA-N
XLogP2.44
TPSA220.21 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate?
The IUPAC name of [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate (CID 89132993) is [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate.
What is the SMILES notation for [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate?
The canonical SMILES for [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate is CCOC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CSC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O)NC(C)=O.
What is the InChIKey of [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate?
The InChIKey is GFDFMLFMRDYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O11S4/c1-6-51-31(46)27(39-18(3)43)14-56-35(50)29(41-20(5)45)16-54-33(48)24-11-21(23-9-8-22(36)12-25(23)37)7-10-30(24)52-32(47)28(40-19(4)44)15-55-34(49)26(13-53)38-17(2)42/h7-12,26-29,53H,6,13-16H2,1-5H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45).
What are the key properties of [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate?
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate has a molecular weight of 858.99 g/mol, XLogP of 2.44, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate is sourced from PubChem (CID 89132993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).