(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

C50H65NO6S3Si — CID 156766910

IUPAC(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C([C@@](O)(C3SCCCS3)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C50H65NO6S3Si/c1-36(37(2)60(53,54)51(33-38-19-24-43(55-6)25-20-38)34-39-21-26-44(56-7)27-22-39)41-31-42(32-41)50(52,48-58-29-14-30-59-48)47-28-23-40(47)35-57-61(49(3,4)5,45-15-10-8-11-16-45)46-17-12-9-13-18-46/h8-13,15-22,24-27,31,36-37,40-41,47-48,52H,14,23,28-30,32-35H2,1-7H3/t36-,37-,40+,41+,47-,50+/m1/s1
InChIKeyWCAJWEOPQBVSBP-JDZAWFPBSA-N
MW900.36 g/mol
LogP9.54
Rot. Bonds18

About (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

(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 (PubChem CID 156766910) has the molecular formula C50H65NO6S3Si and a molecular weight of 900.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156766910
Molecular FormulaC50H65NO6S3Si
Molecular Weight900.36 g/mol
Exact Mass899.37
IUPAC Name(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C([C@@](O)(C3SCCCS3)[C@@H]3CC[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C50H65NO6S3Si/c1-36(37(2)60(53,54)51(33-38-19-24-43(55-6)25-20-38)34-39-21-26-44(56-7)27-22-39)41-31-42(32-41)50(52,48-58-29-14-30-59-48)47-28-23-40(47)35-57-61(49(3,4)5,45-15-10-8-11-16-45)46-17-12-9-13-18-46/h8-13,15-22,24-27,31,36-37,40-41,47-48,52H,14,23,28-30,32-35H2,1-7H3/t36-,37-,40+,41+,47-,50+/m1/s1
InChIKeyWCAJWEOPQBVSBP-JDZAWFPBSA-N
XLogP9.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.36
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(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 with MolForge

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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
[[(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
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
[(3R)-3-[(2S)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473334
[(3R)-3-[(2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473292
tert-butyl-[[(1R,2R)-2-[(1R)-1-methoxyprop-2-ynyl]cyclobutyl]methoxy]-diphenylsilane
CID 164787157
6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one
CID 150353604
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
(1S)-1-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-3-methylbutan-1-ol
CID 11133052

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C([C@@](O)(C3SCCCS3)[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-[(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?
The InChIKey is WCAJWEOPQBVSBP-JDZAWFPBSA-N. The full InChI is InChI=1S/C50H65NO6S3Si/c1-36(37(2)60(53,54)51(33-38-19-24-43(55-6)25-20-38)34-39-21-26-44(56-7)27-22-39)41-31-42(32-41)50(52,48-58-29-14-30-59-48)47-28-23-40(47)35-57-61(49(3,4)5,45-15-10-8-11-16-45)46-17-12-9-13-18-46/h8-13,15-22,24-27,31,36-37,40-41,47-48,52H,14,23,28-30,32-35H2,1-7H3/t36-,37-,40+,41+,47-,50+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 900.36 g/mol, XLogP of 9.54, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156766910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).