4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C37H46F3N3O5S3Si — CID 66723539

IUPAC4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C37H46F3N3O5S3Si/c1-5-43(25-26-48-52(36(2,3)4,32-17-11-7-12-18-32)33-19-13-8-14-20-33)24-23-29(28-49-30-15-9-6-10-16-30)42-34-22-21-31(51(41,46)47)27-35(34)50(44,45)37(38,39)40/h6-22,27,29,42H,5,23-26,28H2,1-4H3,(H2,41,46,47)/t29-/m1/s1
InChIKeyNUSDWYKYDRNYJQ-GDLZYMKVSA-N
MW794.07 g/mol
LogP6.49
Rot. Bonds17

About 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 66723539) has the molecular formula C37H46F3N3O5S3Si and a molecular weight of 794.07 g/mol. Its IUPAC name is 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID66723539
Molecular FormulaC37H46F3N3O5S3Si
Molecular Weight794.07 g/mol
Exact Mass793.23
IUPAC Name4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C37H46F3N3O5S3Si/c1-5-43(25-26-48-52(36(2,3)4,32-17-11-7-12-18-32)33-19-13-8-14-20-33)24-23-29(28-49-30-15-9-6-10-16-30)42-34-22-21-31(51(41,46)47)27-35(34)50(44,45)37(38,39)40/h6-22,27,29,42H,5,23-26,28H2,1-4H3,(H2,41,46,47)/t29-/m1/s1
InChIKeyNUSDWYKYDRNYJQ-GDLZYMKVSA-N
XLogP6.49
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.07
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 66723539) is 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is NUSDWYKYDRNYJQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H46F3N3O5S3Si/c1-5-43(25-26-48-52(36(2,3)4,32-17-11-7-12-18-32)33-19-13-8-14-20-33)24-23-29(28-49-30-15-9-6-10-16-30)42-34-22-21-31(51(41,46)47)27-35(34)50(44,45)37(38,39)40/h6-22,27,29,42H,5,23-26,28H2,1-4H3,(H2,41,46,47)/t29-/m1/s1.
What are the key properties of 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 794.07 g/mol, XLogP of 6.49, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-ethylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 66723539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).