[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate

C48H61NO7SSi — CID 162473175

IUPAC[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C(C(OC(C)=O)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C48H61NO7SSi/c1-34(35(2)57(51,52)49(31-37-19-24-42(53-7)25-20-37)32-38-21-26-43(54-8)27-22-38)40-29-41(30-40)47(56-36(3)50)46-28-23-39(46)33-55-58(48(4,5)6,44-15-11-9-12-16-44)45-17-13-10-14-18-45/h9-22,24-27,29,34-35,39-40,46-47H,23,28,30-33H2,1-8H3/t34-,35-,39+,40+,46-,47?/m1/s1
InChIKeyCRXFFQNCGGPRSA-UXJBUOOLSA-N
MW824.17 g/mol
LogP8.54
Rot. Bonds18

About [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate

[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate (PubChem CID 162473175) has the molecular formula C48H61NO7SSi and a molecular weight of 824.17 g/mol. Its IUPAC name is [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate.

Molecular Properties

Compound Name[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate
PubChem CID162473175
Molecular FormulaC48H61NO7SSi
Molecular Weight824.17 g/mol
Exact Mass823.39
IUPAC Name[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C(C(OC(C)=O)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C48H61NO7SSi/c1-34(35(2)57(51,52)49(31-37-19-24-42(53-7)25-20-37)32-38-21-26-43(54-8)27-22-38)40-29-41(30-40)47(56-36(3)50)46-28-23-39(46)33-55-58(48(4,5)6,44-15-11-9-12-16-44)45-17-13-10-14-18-45/h9-22,24-27,29,34-35,39-40,46-47H,23,28,30-33H2,1-8H3/t34-,35-,39+,40+,46-,47?/m1/s1
InChIKeyCRXFFQNCGGPRSA-UXJBUOOLSA-N
XLogP8.54
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.17
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[(1R)-3-[(S)-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-hydroxymethyl]cyclobut-2-en-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]butane-2-sulfonamide
CID 156766936
(2R,3S)-3-[(1R)-3-[(R)-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-(1,3-dithian-2-yl)-hydroxymethyl]cyclobut-2-en-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]butane-2-sulfonamide
CID 156766910
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
(2R)-2-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-2-methoxyacetaldehyde
CID 164787145
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
tert-butyl-[[(1R,2R)-2-[(1R)-1-methoxyprop-2-ynyl]cyclobutyl]methoxy]-diphenylsilane
CID 164787157
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101231596
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
[(3R)-3-[(2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473292
[(3R)-3-[(2S)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473334

Frequently Asked Questions

What is the IUPAC name of [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate?
The IUPAC name of [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate (CID 162473175) is [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate.
What is the SMILES notation for [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate?
The canonical SMILES for [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C(C(OC(C)=O)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1.
What is the InChIKey of [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate?
The InChIKey is CRXFFQNCGGPRSA-UXJBUOOLSA-N. The full InChI is InChI=1S/C48H61NO7SSi/c1-34(35(2)57(51,52)49(31-37-19-24-42(53-7)25-20-37)32-38-21-26-43(54-8)27-22-38)40-29-41(30-40)47(56-36(3)50)46-28-23-39(46)33-55-58(48(4,5)6,44-15-11-9-12-16-44)45-17-13-10-14-18-45/h9-22,24-27,29,34-35,39-40,46-47H,23,28,30-33H2,1-8H3/t34-,35-,39+,40+,46-,47?/m1/s1.
What are the key properties of [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate?
[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate has a molecular weight of 824.17 g/mol, XLogP of 8.54, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]methyl] acetate is sourced from PubChem (CID 162473175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).