[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate

C42H45N3O9S2 — CID 138679635

IUPAC[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate
SMILESCOc1ccc(C(OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(=O)Nc3ccccc3CSSC(C)(C)C)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H45N3O9S2/c1-41(2,3)56-55-26-27-11-9-10-14-33(27)43-40(49)54-37-36(47)34(53-38(37)45-24-23-35(46)44-39(45)48)25-52-42(28-12-7-6-8-13-28,29-15-19-31(50-4)20-16-29)30-17-21-32(51-5)22-18-30/h6-24,34,36-38,47H,25-26H2,1-5H3,(H,43,49)(H,44,46,48)
InChIKeyYIKTVEHLPQLMKR-UHFFFAOYSA-N
MW799.97 g/mol
LogP7.12
Rot. Bonds14

About [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate

[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate (PubChem CID 138679635) has the molecular formula C42H45N3O9S2 and a molecular weight of 799.97 g/mol. Its IUPAC name is [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate
PubChem CID138679635
Molecular FormulaC42H45N3O9S2
Molecular Weight799.97 g/mol
Exact Mass799.26
IUPAC Name[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate
SMILESCOc1ccc(C(OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(=O)Nc3ccccc3CSSC(C)(C)C)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H45N3O9S2/c1-41(2,3)56-55-26-27-11-9-10-14-33(27)43-40(49)54-37-36(47)34(53-38(37)45-24-23-35(46)44-39(45)48)25-52-42(28-12-7-6-8-13-28,29-15-19-31(50-4)20-16-29)30-17-21-32(51-5)22-18-30/h6-24,34,36-38,47H,25-26H2,1-5H3,(H,43,49)(H,44,46,48)
InChIKeyYIKTVEHLPQLMKR-UHFFFAOYSA-N
XLogP7.12
TPSA150.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(methylsulfanylmethoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 176885427
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 71235599
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 11734856
1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10674089
N-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide
CID 57288277
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
CID 50917565

Frequently Asked Questions

What is the IUPAC name of [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate?
The IUPAC name of [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate (CID 138679635) is [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate.
What is the SMILES notation for [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate?
The canonical SMILES for [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate is COc1ccc(C(OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(=O)Nc3ccccc3CSSC(C)(C)C)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate?
The InChIKey is YIKTVEHLPQLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O9S2/c1-41(2,3)56-55-26-27-11-9-10-14-33(27)43-40(49)54-37-36(47)34(53-38(37)45-24-23-35(46)44-39(45)48)25-52-42(28-12-7-6-8-13-28,29-15-19-31(50-4)20-16-29)30-17-21-32(51-5)22-18-30/h6-24,34,36-38,47H,25-26H2,1-5H3,(H,43,49)(H,44,46,48).
What are the key properties of [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate?
[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate has a molecular weight of 799.97 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] N-[2-[(tert-butyldisulfanyl)methyl]phenyl]carbamate is sourced from PubChem (CID 138679635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).