4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate

C43H59N3O14S — CID 170074644

IUPAC4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate
SMILESC=CCn1c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC(C)(C)C)c(C)c3)cc2C)c(=O)n(CC(O)CC(C)(C)OC(=O)/C=C\C(=O)OC(C)COC)c1=O
InChIInChI=1S/C43H59N3O14S/c1-13-16-44-39(51)45(22-31(47)21-43(10,11)59-36(50)15-14-35(49)58-30(6)24-56-12)41(53)46(40(44)52)23-32(48)25-57-37-26(2)17-33(18-27(37)3)61(54,55)34-19-28(4)38(29(5)20-34)60-42(7,8)9/h13-15,17-20,30-32,47-48H,1,16,21-25H2,2-12H3/b15-14-
InChIKeyXOESVJFCGCQFEX-PFONDFGASA-N
MW874.02 g/mol
LogP3.25
Rot. Bonds20

About 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate

4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate (PubChem CID 170074644) has the molecular formula C43H59N3O14S and a molecular weight of 874.02 g/mol. Its IUPAC name is 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate
PubChem CID170074644
Molecular FormulaC43H59N3O14S
Molecular Weight874.02 g/mol
Exact Mass873.37
IUPAC Name4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate
SMILESC=CCn1c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC(C)(C)C)c(C)c3)cc2C)c(=O)n(CC(O)CC(C)(C)OC(=O)/C=C\C(=O)OC(C)COC)c1=O
InChIInChI=1S/C43H59N3O14S/c1-13-16-44-39(51)45(22-31(47)21-43(10,11)59-36(50)15-14-35(49)58-30(6)24-56-12)41(53)46(40(44)52)23-32(48)25-57-37-26(2)17-33(18-27(37)3)61(54,55)34-19-28(4)38(29(5)20-34)60-42(7,8)9/h13-15,17-20,30-32,47-48H,1,16,21-25H2,2-12H3/b15-14-
InChIKeyXOESVJFCGCQFEX-PFONDFGASA-N
XLogP3.25
TPSA220.89 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.02
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
The IUPAC name of 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate (CID 170074644) is 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate is C=CCn1c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC(C)(C)C)c(C)c3)cc2C)c(=O)n(CC(O)CC(C)(C)OC(=O)/C=C\C(=O)OC(C)COC)c1=O.
What is the InChIKey of 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
The InChIKey is XOESVJFCGCQFEX-PFONDFGASA-N. The full InChI is InChI=1S/C43H59N3O14S/c1-13-16-44-39(51)45(22-31(47)21-43(10,11)59-36(50)15-14-35(49)58-30(6)24-56-12)41(53)46(40(44)52)23-32(48)25-57-37-26(2)17-33(18-27(37)3)61(54,55)34-19-28(4)38(29(5)20-34)60-42(7,8)9/h13-15,17-20,30-32,47-48H,1,16,21-25H2,2-12H3/b15-14-.
What are the key properties of 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate has a molecular weight of 874.02 g/mol, XLogP of 3.25, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-[3-[3-[4-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-4-hydroxy-2-methylpentan-2-yl] 1-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 170074644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).