(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

C46H59NO6SSi — CID 156766936

IUPAC(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C([C@@H](O)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C46H59NO6SSi/c1-33(34(2)54(49,50)47(30-35-18-23-40(51-6)24-19-35)31-36-20-25-41(52-7)26-21-36)38-28-39(29-38)45(48)44-27-22-37(44)32-53-55(46(3,4)5,42-14-10-8-11-15-42)43-16-12-9-13-17-43/h8-21,23-26,28,33-34,37-38,44-45,48H,22,27,29-32H2,1-7H3/t33-,34-,37+,38+,44-,45-/m1/s1
InChIKeyGLIJJCVWSNFKAP-DIRIGKMGSA-N
MW782.13 g/mol
LogP7.97
Rot. Bonds17

About (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

(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 (PubChem CID 156766936) has the molecular formula C46H59NO6SSi and a molecular weight of 782.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156766936
Molecular FormulaC46H59NO6SSi
Molecular Weight782.13 g/mol
Exact Mass781.38
IUPAC Name(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C([C@@H](O)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C46H59NO6SSi/c1-33(34(2)54(49,50)47(30-35-18-23-40(51-6)24-19-35)31-36-20-25-41(52-7)26-21-36)38-28-39(29-38)45(48)44-27-22-37(44)32-53-55(46(3,4)5,42-14-10-8-11-15-42)43-16-12-9-13-17-43/h8-21,23-26,28,33-34,37-38,44-45,48H,22,27,29-32H2,1-7H3/t33-,34-,37+,38+,44-,45-/m1/s1
InChIKeyGLIJJCVWSNFKAP-DIRIGKMGSA-N
XLogP7.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.13
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[[(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
(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
(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
methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
CID 162473327
tert-butyl-[[(1R,2R)-2-[(1R)-1-methoxyprop-2-ynyl]cyclobutyl]methoxy]-diphenylsilane
CID 164787157
(1S)-1-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-3-methylbutan-1-ol
CID 11133052
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
[(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
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C([C@@H](O)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1.
What is the InChIKey of (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?
The InChIKey is GLIJJCVWSNFKAP-DIRIGKMGSA-N. The full InChI is InChI=1S/C46H59NO6SSi/c1-33(34(2)54(49,50)47(30-35-18-23-40(51-6)24-19-35)31-36-20-25-41(52-7)26-21-36)38-28-39(29-38)45(48)44-27-22-37(44)32-53-55(46(3,4)5,42-14-10-8-11-15-42)43-16-12-9-13-17-43/h8-21,23-26,28,33-34,37-38,44-45,48H,22,27,29-32H2,1-7H3/t33-,34-,37+,38+,44-,45-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 782.13 g/mol, XLogP of 7.97, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156766936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).