[(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate

C32H41N3O6Si — CID 58969829

IUPAC[(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)CCC(=O)NC
InChIInChI=1S/C32H41N3O6Si/c1-7-25-28(40-27(37)19-18-26(36)33-6)29(30(39-25)35-21-20-22(2)34-31(35)38)41-42(32(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-21,25,28-30H,7,18-19H2,1-6H3,(H,33,36)/t25-,28+,29?,30-/m1/s1
InChIKeyPKRQEYUQPPFIEE-PMFGSKNXSA-N
MW591.78 g/mol
LogP3.24
Rot. Bonds10

About [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate

[(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58969829) has the molecular formula C32H41N3O6Si and a molecular weight of 591.78 g/mol. Its IUPAC name is [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58969829
Molecular FormulaC32H41N3O6Si
Molecular Weight591.78 g/mol
Exact Mass591.28
IUPAC Name[(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)CCC(=O)NC
InChIInChI=1S/C32H41N3O6Si/c1-7-25-28(40-27(37)19-18-26(36)33-6)29(30(39-25)35-21-20-22(2)34-31(35)38)41-42(32(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-21,25,28-30H,7,18-19H2,1-6H3,(H,33,36)/t25-,28+,29?,30-/m1/s1
InChIKeyPKRQEYUQPPFIEE-PMFGSKNXSA-N
XLogP3.24
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 159910265
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
CID 174082385
[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58133300
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate
CID 90393372
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58969829) is [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate is CC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(=O)CCC(=O)NC.
What is the InChIKey of [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is PKRQEYUQPPFIEE-PMFGSKNXSA-N. The full InChI is InChI=1S/C32H41N3O6Si/c1-7-25-28(40-27(37)19-18-26(36)33-6)29(30(39-25)35-21-20-22(2)34-31(35)38)41-42(32(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,20-21,25,28-30H,7,18-19H2,1-6H3,(H,33,36)/t25-,28+,29?,30-/m1/s1.
What are the key properties of [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate?
[(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 591.78 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58969829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).