2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

C39H54FN3O12S3 — CID 89399386

IUPAC2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1C[C@@H](OC(=O)OCCOCCOCCOCCOC(=O)CCCCC2CCSS2)CC(=O)O1
InChIInChI=1S/C39H54FN3O12S3/c1-27(2)36-33(37(28-9-11-29(40)12-10-28)42-38(41-36)43(3)58(4,47)48)14-13-30-25-31(26-35(45)54-30)55-39(46)53-23-21-51-19-17-49-16-18-50-20-22-52-34(44)8-6-5-7-32-15-24-56-57-32/h9-14,27,30-32H,5-8,15-26H2,1-4H3/b14-13+/t30?,31-,32?/m1/s1
InChIKeyBNCHUQNSUPOZIK-JPZZRSQASA-N
MW872.07 g/mol
LogP6.35
Rot. Bonds24

About 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 89399386) has the molecular formula C39H54FN3O12S3 and a molecular weight of 872.07 g/mol. Its IUPAC name is 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID89399386
Molecular FormulaC39H54FN3O12S3
Molecular Weight872.07 g/mol
Exact Mass871.29
IUPAC Name2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1C[C@@H](OC(=O)OCCOCCOCCOCCOC(=O)CCCCC2CCSS2)CC(=O)O1
InChIInChI=1S/C39H54FN3O12S3/c1-27(2)36-33(37(28-9-11-29(40)12-10-28)42-38(41-36)43(3)58(4,47)48)14-13-30-25-31(26-35(45)54-30)55-39(46)53-23-21-51-19-17-49-16-18-50-20-22-52-34(44)8-6-5-7-32-15-24-56-57-32/h9-14,27,30-32H,5-8,15-26H2,1-4H3/b14-13+/t30?,31-,32?/m1/s1
InChIKeyBNCHUQNSUPOZIK-JPZZRSQASA-N
XLogP6.35
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.07
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 89399386) is 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C1C[C@@H](OC(=O)OCCOCCOCCOCCOC(=O)CCCCC2CCSS2)CC(=O)O1.
What is the InChIKey of 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is BNCHUQNSUPOZIK-JPZZRSQASA-N. The full InChI is InChI=1S/C39H54FN3O12S3/c1-27(2)36-33(37(28-9-11-29(40)12-10-28)42-38(41-36)43(3)58(4,47)48)14-13-30-25-31(26-35(45)54-30)55-39(46)53-23-21-51-19-17-49-16-18-50-20-22-52-34(44)8-6-5-7-32-15-24-56-57-32/h9-14,27,30-32H,5-8,15-26H2,1-4H3/b14-13+/t30?,31-,32?/m1/s1.
What are the key properties of 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 872.07 g/mol, XLogP of 6.35, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(4R)-2-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 89399386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).