(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane

C57H88F2N6O11S4Si2 — CID 158698813

IUPAC(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)O[C@H](C=O)C1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.S.S
InChIInChI=1S/C28H40FN3O5SSi.C17H22FN3O2S.C12H22O4Si.2H2S/c1-18(2)25-23(15-14-21-16-22(17-24(33)36-21)37-39(8,9)28(3,4)5)26(19-10-12-20(29)13-11-19)31-27(30-25)32(6)38(7,34)35;1-6-14-15(11(2)3)19-17(21(4)24(5,22)23)20-16(14)12-7-9-13(18)10-8-12;1-12(2,3)17(4,5)16-9-6-10(8-13)15-11(14)7-9;;/h10-15,18,21-22H,16-17H2,1-9H3;7-11H,6H2,1-5H3;8-10H,6-7H2,1-5H3;2*1H2/b15-14+;;;;/t21-,22-;;9-,10+;;/m1.1../s1
InChIKeyIHGUHFNBLDUFJK-XKPWCCBTSA-N
MW1255.80 g/mol
LogP11.78
Rot. Bonds16

About (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane (PubChem CID 158698813) has the molecular formula C57H88F2N6O11S4Si2 and a molecular weight of 1255.80 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane.

Molecular Properties

Compound Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane
PubChem CID158698813
Molecular FormulaC57H88F2N6O11S4Si2
Molecular Weight1255.80 g/mol
Exact Mass1254.49
IUPAC Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)O[C@H](C=O)C1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.S.S
InChIInChI=1S/C28H40FN3O5SSi.C17H22FN3O2S.C12H22O4Si.2H2S/c1-18(2)25-23(15-14-21-16-22(17-24(33)36-21)37-39(8,9)28(3,4)5)26(19-10-12-20(29)13-11-19)31-27(30-25)32(6)38(7,34)35;1-6-14-15(11(2)3)19-17(21(4)24(5,22)23)20-16(14)12-7-9-13(18)10-8-12;1-12(2,3)17(4,5)16-9-6-10(8-13)15-11(14)7-9;;/h10-15,18,21-22H,16-17H2,1-9H3;7-11H,6H2,1-5H3;8-10H,6-7H2,1-5H3;2*1H2/b15-14+;;;;/t21-,22-;;9-,10+;;/m1.1../s1
InChIKeyIHGUHFNBLDUFJK-XKPWCCBTSA-N
XLogP11.78
TPSA214.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.80
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane with MolForge

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Related Compounds

N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123659381
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide
CID 76973127
tert-butyl 2-[(4S,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 98097997
tert-butyl 2-[(4R,6R)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 98043892
2-methylbutan-2-yl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 67891398
calcium bis(2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate)
CID 58459936
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
2-[2-[2-[2-[(2R,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 89399482
2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine
CID 44595891
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2R,4S)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 134154391
N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide
CID 78017556
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928592

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane?
The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane (CID 158698813) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane.
What is the SMILES notation for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane?
The canonical SMILES for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)O[C@H](C=O)C1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.S.S.
What is the InChIKey of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane?
The InChIKey is IHGUHFNBLDUFJK-XKPWCCBTSA-N. The full InChI is InChI=1S/C28H40FN3O5SSi.C17H22FN3O2S.C12H22O4Si.2H2S/c1-18(2)25-23(15-14-21-16-22(17-24(33)36-21)37-39(8,9)28(3,4)5)26(19-10-12-20(29)13-11-19)31-27(30-25)32(6)38(7,34)35;1-6-14-15(11(2)3)19-17(21(4)24(5,22)23)20-16(14)12-7-9-13(18)10-8-12;1-12(2,3)17(4,5)16-9-6-10(8-13)15-11(14)7-9;;/h10-15,18,21-22H,16-17H2,1-9H3;7-11H,6H2,1-5H3;8-10H,6-7H2,1-5H3;2*1H2/b15-14+;;;;/t21-,22-;;9-,10+;;/m1.1../s1.
What are the key properties of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane?
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane has a molecular weight of 1255.80 g/mol, XLogP of 11.78, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;N-[5-[(E)-2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[5-ethyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;sulfane is sourced from PubChem (CID 158698813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).