[1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate

C73H70N2O14S4 — CID 157283734

About [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate

[1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate (PubChem CID 157283734) has the molecular formula C73H70N2O14S4 and a molecular weight of 1327.63 g/mol. Its IUPAC name is [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate
• PubChem CID: 157283734
• Molecular Formula: C73H70N2O14S4
• Molecular Weight: 1327.63 g/mol
• Exact Mass: 1326.37
• IUPAC Name: [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate
• SMILES: CC(=O)OC(CSCC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(CC(=O)CSCC(OC(C)=O)C(C)(C)C#N)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)C(C)(C)C#N
• InChI: InChI=1S/C73H70N2O14S4/c1-49(76)84-69(71(3,4)47-74)45-90-43-55(78)41-51-9-17-57(18-10-51)86-61-25-33-65(34-26-61)92(80,81)67-37-29-63(30-38-67)88-59-21-13-53(14-22-59)73(7,8)54-15-23-60(24-16-54)89-64-31-39-68(40-32-64)93(82,83)66-35-27-62(28-36-66)87-58-19-11-52(12-20-58)42-56(79)44-91-46-70(85-50(2)77)72(5,6)48-75/h9-40,69-70H,41-46H2,1-8H3
• InChIKey: UOKXSFYILNGIEA-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 239.52 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.63
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate?

The IUPAC name of [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate (CID 157283734) is [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate.

What is the SMILES notation for [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate?

The canonical SMILES for [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate is CC(=O)OC(CSCC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8ccc(CC(=O)CSCC(OC(C)=O)C(C)(C)C#N)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1)C(C)(C)C#N.

What is the InChIKey of [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate?

The InChIKey is UOKXSFYILNGIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H70N2O14S4/c1-49(76)84-69(71(3,4)47-74)45-90-43-55(78)41-51-9-17-57(18-10-51)86-61-25-33-65(34-26-61)92(80,81)67-37-29-63(30-38-67)88-59-21-13-53(14-22-59)73(7,8)54-15-23-60(24-16-54)89-64-31-39-68(40-32-64)93(82,83)66-35-27-62(28-36-66)87-58-19-11-52(12-20-58)42-56(79)44-91-46-70(85-50(2)77)72(5,6)48-75/h9-40,69-70H,41-46H2,1-8H3.

What are the key properties of [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate?

[1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate has a molecular weight of 1327.63 g/mol, XLogP of 15.50, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[4-[4-[4-[2-[4-[4-[4-[4-[3-(2-acetyloxy-3-cyano-3-methylbutyl)sulfanyl-2-oxopropyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-oxopropyl]sulfanyl-3-cyano-3-methylbutan-2-yl] acetate is sourced from PubChem (CID 157283734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).