4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C38H44F3N3O7S3Si — CID 58080206

IUPAC4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C)(C)[Si](OC[C@@H]1CN(C(=O)C[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H44F3N3O7S3Si/c1-37(2,3)55(32-15-9-5-10-16-32,33-17-11-6-12-18-33)51-26-29-25-44(21-22-50-29)36(45)23-28(27-52-30-13-7-4-8-14-30)43-34-20-19-31(54(42,48)49)24-35(34)53(46,47)38(39,40)41/h4-20,24,28-29,43H,21-23,25-27H2,1-3H3,(H2,42,48,49)/t28-,29+/m1/s1
InChIKeyOKHBHAUVKAQKOU-WDYNHAJCSA-N
MW836.07 g/mol
LogP5.39
Rot. Bonds14

About 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 58080206) has the molecular formula C38H44F3N3O7S3Si and a molecular weight of 836.07 g/mol. Its IUPAC name is 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID58080206
Molecular FormulaC38H44F3N3O7S3Si
Molecular Weight836.07 g/mol
Exact Mass835.21
IUPAC Name4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C)(C)[Si](OC[C@@H]1CN(C(=O)C[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H44F3N3O7S3Si/c1-37(2,3)55(32-15-9-5-10-16-32,33-17-11-6-12-18-33)51-26-29-25-44(21-22-50-29)36(45)23-28(27-52-30-13-7-4-8-14-30)43-34-20-19-31(54(42,48)49)24-35(34)53(46,47)38(39,40)41/h4-20,24,28-29,43H,21-23,25-27H2,1-3H3,(H2,42,48,49)/t28-,29+/m1/s1
InChIKeyOKHBHAUVKAQKOU-WDYNHAJCSA-N
XLogP5.39
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.07
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 58080206) is 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(C)(C)[Si](OC[C@@H]1CN(C(=O)C[C@H](CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CCO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is OKHBHAUVKAQKOU-WDYNHAJCSA-N. The full InChI is InChI=1S/C38H44F3N3O7S3Si/c1-37(2,3)55(32-15-9-5-10-16-32,33-17-11-6-12-18-33)51-26-29-25-44(21-22-50-29)36(45)23-28(27-52-30-13-7-4-8-14-30)43-34-20-19-31(54(42,48)49)24-35(34)53(46,47)38(39,40)41/h4-20,24,28-29,43H,21-23,25-27H2,1-3H3,(H2,42,48,49)/t28-,29+/m1/s1.
What are the key properties of 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 836.07 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 58080206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).